PubChemLite - Acetamide, 2-[2-(3-cyanobenzoyl)-4-(trifluoromethyl)phenoxy]-n-(5-methyl-1h-benzimidazol-6-yl)- (C25H17F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1NC(=O)COC3=C(C=C(C=C3)C(F)(F)F)C(=O)C4=CC=CC(=C4)C#N)N=CN2

InChI

InChI=1S/C25H17F3N4O3/c1-14-7-20-21(31-13-30-20)10-19(14)32-23(33)12-35-22-6-5-17(25(26,27)28)9-18(22)24(34)16-4-2-3-15(8-16)11-29/h2-10,13H,12H2,1H3,(H,30,31)(H,32,33)

InChIKey

XUMTXXIXSYWVOQ-UHFFFAOYSA-N

Compound name

2-[2-(3-cyanobenzoyl)-4-(trifluoromethyl)phenoxy]-N-(6-methyl-1H-benzimidazol-5-yl)acetamide

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]+	479.13255	216.8
[M+Na]+	501.11449	226.3
[M-H]-	477.11799	217.5
[M+NH4]+	496.15909	221.5
[M+K]+	517.08843	216.8
[M+H-H2O]+	461.12253	197.3
[M+HCOO]-	523.12347	227.6
[M+CH3COO]-	537.13912	242.8
[M+Na-2H]-	499.09994	215.0
[M]+	478.12472	210.0
[M]-	478.12582	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.13255

216.8

[M+Na]+

501.11449

226.3

[M-H]-

477.11799

217.5

[M+NH4]+

496.15909

221.5

[M+K]+

517.08843

216.8

[M+H-H2O]+

461.12253

197.3

[M+HCOO]-

523.12347

227.6

[M+CH3COO]-

537.13912

242.8

[M+Na-2H]-

499.09994

215.0

[M]+

478.12472

210.0

[M]-

478.12582

210.0

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

Acetamide, 2-[2-(3-cyanobenzoyl)-4-(trifluoromethyl)phenoxy]-n-(5-methyl-1h-benzimidazol-6-yl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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