PubChemLite - {[2-(1h-1,2,3-benzotriazol-1-yl)-2-(3,4-difluorophenyl)propane-1,3-diyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid) (C29H23F6N3O6P2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=NN2C(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)(CC4=CC=C(C=C4)C(F)(F)P(=O)(O)O)C5=CC(=C(C=C5)F)F

InChI

InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)

InChIKey

BTAGTGWPDROBMG-UHFFFAOYSA-N

Compound name

[[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	686.10388	257.3
[M+Na]+	708.08582	260.5
[M-H]-	684.08932	253.6
[M+NH4]+	703.13042	251.7
[M+K]+	724.05976	255.7
[M+H-H2O]+	668.09386	237.2
[M+HCOO]-	730.09480	265.3
[M+CH3COO]-	744.11045	262.5
[M+Na-2H]-	706.07127	257.2
[M]+	685.09605	249.7
[M]-	685.09715	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.10388

257.3

[M+Na]+

708.08582

260.5

[M-H]-

684.08932

253.6

[M+NH4]+

703.13042

251.7

[M+K]+

724.05976

255.7

[M+H-H2O]+

668.09386

237.2

[M+HCOO]-

730.09480

265.3

[M+CH3COO]-

744.11045

262.5

[M+Na-2H]-

706.07127

257.2

[M]+

685.09605

249.7

[M]-

685.09715

249.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

{[2-(1h-1,2,3-benzotriazol-1-yl)-2-(3,4-difluorophenyl)propane-1,3-diyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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