PubChemLite - 1-(4-(trifluoromethyl)-2-(pyrrolidin-1-yl)benzyl)-3-(2,3-dihydro-2-oxo-1h-benzo[d]imidazol-4-yl)urea (C20H20F3N5O2)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=C(C=CC(=C2)C(F)(F)F)CNC(=O)NC3=CC=CC4=C3NC(=O)N4

InChI

InChI=1S/C20H20F3N5O2/c21-20(22,23)13-7-6-12(16(10-13)28-8-1-2-9-28)11-24-18(29)25-14-4-3-5-15-17(14)27-19(30)26-15/h3-7,10H,1-2,8-9,11H2,(H2,24,25,29)(H2,26,27,30)

InChIKey

GUWJRCUFOIXCMK-UHFFFAOYSA-N

Compound name

1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea

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]+	420.16420	191.6
[M+Na]+	442.14614	198.4
[M-H]-	418.14964	193.3
[M+NH4]+	437.19074	200.3
[M+K]+	458.12008	190.7
[M+H-H2O]+	402.15418	180.1
[M+HCOO]-	464.15512	205.4
[M+CH3COO]-	478.17077	198.8
[M+Na-2H]-	440.13159	191.9
[M]+	419.15637	185.0
[M]-	419.15747	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.16420

191.6

[M+Na]+

442.14614

198.4

[M-H]-

418.14964

193.3

[M+NH4]+

437.19074

200.3

[M+K]+

458.12008

190.7

[M+H-H2O]+

402.15418

180.1

[M+HCOO]-

464.15512

205.4

[M+CH3COO]-

478.17077

198.8

[M+Na-2H]-

440.13159

191.9

[M]+

419.15637

185.0

[M]-

419.15747

185.0

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

1-(4-(trifluoromethyl)-2-(pyrrolidin-1-yl)benzyl)-3-(2,3-dihydro-2-oxo-1h-benzo[d]imidazol-4-yl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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