PubChemLite - 1-(4-(trifluoromethyl)-2-(piperidin-1-yl)benzyl)-3-(2,3-dihydro-2-oxo-1h-benzo[d]imidazol-4-yl)urea (C21H22F3N5O2)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2=C(C=CC(=C2)C(F)(F)F)CNC(=O)NC3=CC=CC4=C3NC(=O)N4

InChI

InChI=1S/C21H22F3N5O2/c22-21(23,24)14-8-7-13(17(11-14)29-9-2-1-3-10-29)12-25-19(30)26-15-5-4-6-16-18(15)28-20(31)27-16/h4-8,11H,1-3,9-10,12H2,(H2,25,26,30)(H2,27,28,31)

InChIKey

ILFYSMXXQODUJS-UHFFFAOYSA-N

Compound name

1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-[[2-piperidin-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]+	434.17983	197.6
[M+Na]+	456.16177	203.3
[M-H]-	432.16527	198.0
[M+NH4]+	451.20637	203.6
[M+K]+	472.13571	194.8
[M+H-H2O]+	416.16981	184.9
[M+HCOO]-	478.17075	208.6
[M+CH3COO]-	492.18640	203.4
[M+Na-2H]-	454.14722	199.0
[M]+	433.17200	188.8
[M]-	433.17310	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.17983

197.6

[M+Na]+

456.16177

203.3

[M-H]-

432.16527

198.0

[M+NH4]+

451.20637

203.6

[M+K]+

472.13571

194.8

[M+H-H2O]+

416.16981

184.9

[M+HCOO]-

478.17075

208.6

[M+CH3COO]-

492.18640

203.4

[M+Na-2H]-

454.14722

199.0

[M]+

433.17200

188.8

[M]-

433.17310

188.8

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-(piperidin-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

Literature stripe

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