PubChemLite - 107680-01-3 (C23H19F2N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[C@](C2=CC=C(C=C2)F)([C@](CN3C=NC=N3)(C4=CC=C(C=C4)F)O)O

InChI

InChI=1S/C23H19F2N3O2/c24-20-10-6-17(7-11-20)22(29,14-28-16-26-15-27-28)23(30,18-4-2-1-3-5-18)19-8-12-21(25)13-9-19/h1-13,15-16,29-30H,14H2/t22-,23-/m0/s1

InChIKey

OTPWVHQERYFQFE-GOTSBHOMSA-N

Compound name

(1S,2R)-1,2-bis(4-fluorophenyl)-1-phenyl-3-(1,2,4-triazol-1-yl)propane-1,2-diol

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]+	408.15181	195.2
[M+Na]+	430.13375	201.5
[M-H]-	406.13725	199.0
[M+NH4]+	425.17835	200.9
[M+K]+	446.10769	193.6
[M+H-H2O]+	390.14179	182.4
[M+HCOO]-	452.14273	207.4
[M+CH3COO]-	466.15838	202.3
[M+Na-2H]-	428.11920	198.9
[M]+	407.14398	191.0
[M]-	407.14508	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.15181

195.2

[M+Na]+

430.13375

201.5

[M-H]-

406.13725

199.0

[M+NH4]+

425.17835

200.9

[M+K]+

446.10769

193.6

[M+H-H2O]+

390.14179

182.4

[M+HCOO]-

452.14273

207.4

[M+CH3COO]-

466.15838

202.3

[M+Na-2H]-

428.11920

198.9

[M]+

407.14398

191.0

[M]-

407.14508

191.0

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

107680-01-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe