PubChemLite - Chembl379672 (C26H23Cl2F2N5O2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)NC(=O)C2=C(C=C(C=C2)Cl)Cl)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C26H23Cl2F2N5O2/c1-34(13-26(37,14-35-16-31-15-32-35)22-9-5-19(29)11-24(22)30)12-17-2-6-20(7-3-17)33-25(36)21-8-4-18(27)10-23(21)28/h2-11,15-16,37H,12-14H2,1H3,(H,33,36)

InChIKey

MDLRAEPVBHKBOT-UHFFFAOYSA-N

Compound name

2,4-dichloro-N-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]benzamide

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]+	546.12698	224.3
[M+Na]+	568.10892	231.3
[M-H]-	544.11242	230.3
[M+NH4]+	563.15352	227.3
[M+K]+	584.08286	222.8
[M+H-H2O]+	528.11696	210.4
[M+HCOO]-	590.11790	231.0
[M+CH3COO]-	604.13355	249.6
[M+Na-2H]-	566.09437	222.8
[M]+	545.11915	227.7
[M]-	545.12025	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.12698

224.3

[M+Na]+

568.10892

231.3

[M-H]-

544.11242

230.3

[M+NH4]+

563.15352

227.3

[M+K]+

584.08286

222.8

[M+H-H2O]+

528.11696

210.4

[M+HCOO]-

590.11790

231.0

[M+CH3COO]-

604.13355

249.6

[M+Na-2H]-

566.09437

222.8

[M]+

545.11915

227.7

[M]-

545.12025

227.7

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

Chembl379672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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