PubChemLite - 2-[[2-chloro-5-(trifluoromethyl)phenyl]azo]-n-(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)-3-oxobutyramide (C18H13ClF3N5O3)

Structural Information

Molecular Formula

SMILES

CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=C(C=CC(=C3)C(F)(F)F)Cl

InChI

InChI=1S/C18H13ClF3N5O3/c1-8(28)15(27-26-13-6-9(18(20,21)22)2-4-11(13)19)16(29)23-10-3-5-12-14(7-10)25-17(30)24-12/h2-7,15H,1H3,(H,23,29)(H2,24,25,30)

InChIKey

DZEAVLGCIUOLBY-UHFFFAOYSA-N

Compound name

2-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide

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]+	440.07318	194.3
[M+Na]+	462.05512	203.4
[M-H]-	438.05862	196.9
[M+NH4]+	457.09972	203.8
[M+K]+	478.02906	196.9
[M+H-H2O]+	422.06316	183.5
[M+HCOO]-	484.06410	208.8
[M+CH3COO]-	498.07975	232.5
[M+Na-2H]-	460.04057	196.6
[M]+	439.06535	194.7
[M]-	439.06645	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.07318

194.3

[M+Na]+

462.05512

203.4

[M-H]-

438.05862

196.9

[M+NH4]+

457.09972

203.8

[M+K]+

478.02906

196.9

[M+H-H2O]+

422.06316

183.5

[M+HCOO]-

484.06410

208.8

[M+CH3COO]-

498.07975

232.5

[M+Na-2H]-

460.04057

196.6

[M]+

439.06535

194.7

[M]-

439.06645

194.7

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

2-[[2-chloro-5-(trifluoromethyl)phenyl]azo]-n-(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)-3-oxobutyramide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe