PubChemLite - Chembl206023 (C28H25Cl2F2N7O2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC3=C(C=C(C=C3)Cl)Cl)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C28H25Cl2F2N7O2/c1-36(14-28(41,15-37-17-33-16-34-37)24-9-6-22(31)11-26(24)32)12-19-2-7-23(8-3-19)38-18-35-39(27(38)40)13-20-4-5-21(29)10-25(20)30/h2-11,16-18,41H,12-15H2,1H3

InChIKey

VBMAAYRURVSNIL-UHFFFAOYSA-N

Compound name

2-[(2,4-dichlorophenyl)methyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one

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]+	600.14878	234.2
[M+Na]+	622.13072	244.0
[M-H]-	598.13422	241.0
[M+NH4]+	617.17532	233.1
[M+K]+	638.10466	234.2
[M+H-H2O]+	582.13876	217.6
[M+HCOO]-	644.13970	238.7
[M+CH3COO]-	658.15535	239.3
[M+Na-2H]-	620.11617	230.5
[M]+	599.14095	240.5
[M]-	599.14205	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.14878

234.2

[M+Na]+

622.13072

244.0

[M-H]-

598.13422

241.0

[M+NH4]+

617.17532

233.1

[M+K]+

638.10466

234.2

[M+H-H2O]+

582.13876

217.6

[M+HCOO]-

644.13970

238.7

[M+CH3COO]-

658.15535

239.3

[M+Na-2H]-

620.11617

230.5

[M]+

599.14095

240.5

[M]-

599.14205

240.5

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

Chembl206023

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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