PubChemLite - 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3h-benzimidazol-5-yl]oxy]-n-methyl-pyridine-2-carboxamide (C21H15ClF3N5O2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=NC=CC(=C1)OC2=CC3=C(C=C2)N=C(N3)NC4=CC(=C(C=C4)Cl)C(F)(F)F

InChI

InChI=1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)

InChIKey

ZJLSMLDOCGOURY-UHFFFAOYSA-N

Compound name

4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-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]+	462.09392	202.8
[M+Na]+	484.07586	213.1
[M-H]-	460.07936	205.8
[M+NH4]+	479.12046	209.7
[M+K]+	500.04980	204.1
[M+H-H2O]+	444.08390	190.0
[M+HCOO]-	506.08484	214.6
[M+CH3COO]-	520.10049	210.5
[M+Na-2H]-	482.06131	206.1
[M]+	461.08609	203.5
[M]-	461.08719	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.09392

202.8

[M+Na]+

484.07586

213.1

[M-H]-

460.07936

205.8

[M+NH4]+

479.12046

209.7

[M+K]+

500.04980

204.1

[M+H-H2O]+

444.08390

190.0

[M+HCOO]-

506.08484

214.6

[M+CH3COO]-

520.10049

210.5

[M+Na-2H]-

482.06131

206.1

[M]+

461.08609

203.5

[M]-

461.08719

203.5

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

4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3h-benzimidazol-5-yl]oxy]-n-methyl-pyridine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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