PubChemLite - Gw843682x (C22H18F3N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=CC=C4C(F)(F)F)OC

InChI

InChI=1S/C22H18F3N3O4S/c1-30-16-7-14-15(8-17(16)31-2)28(11-27-14)19-9-18(20(33-19)21(26)29)32-10-12-5-3-4-6-13(12)22(23,24)25/h3-9,11H,10H2,1-2H3,(H2,26,29)

InChIKey

JSKUWFIZUALZLX-UHFFFAOYSA-N

Compound name

5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide

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]+	478.10430	209.1
[M+Na]+	500.08624	219.9
[M-H]-	476.08974	215.2
[M+NH4]+	495.13084	219.4
[M+K]+	516.06018	214.3
[M+H-H2O]+	460.09428	198.9
[M+HCOO]-	522.09522	223.0
[M+CH3COO]-	536.11087	235.2
[M+Na-2H]-	498.07169	206.2
[M]+	477.09647	215.5
[M]-	477.09757	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.10430

209.1

[M+Na]+

500.08624

219.9

[M-H]-

476.08974

215.2

[M+NH4]+

495.13084

219.4

[M+K]+

516.06018

214.3

[M+H-H2O]+

460.09428

198.9

[M+HCOO]-

522.09522

223.0

[M+CH3COO]-

536.11087

235.2

[M+Na-2H]-

498.07169

206.2

[M]+

477.09647

215.5

[M]-

477.09757

215.5

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

Gw843682x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe