PubChemLite - 108612-66-4 (C25H25F3N6O)

Structural Information

Molecular Formula

SMILES

CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)C(F)(F)F)C5=NC=CC(=O)N5

InChI

InChI=1S/C25H25F3N6O/c1-32(23-29-13-10-22(35)31-23)19-11-14-33(15-12-19)24-30-20-4-2-3-5-21(20)34(24)16-17-6-8-18(9-7-17)25(26,27)28/h2-10,13,19H,11-12,14-16H2,1H3,(H,29,31,35)

InChIKey

GZLJXTUIEUPMKY-UHFFFAOYSA-N

Compound name

2-[methyl-[1-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-4-yl]amino]-1H-pyrimidin-6-one

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]+	483.21148	216.2
[M+Na]+	505.19342	223.3
[M-H]-	481.19692	219.5
[M+NH4]+	500.23802	218.4
[M+K]+	521.16736	213.7
[M+H-H2O]+	465.20146	199.7
[M+HCOO]-	527.20240	225.1
[M+CH3COO]-	541.21805	221.2
[M+Na-2H]-	503.17887	216.1
[M]+	482.20365	210.7
[M]-	482.20475	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.21148

216.2

[M+Na]+

505.19342

223.3

[M-H]-

481.19692

219.5

[M+NH4]+

500.23802

218.4

[M+K]+

521.16736

213.7

[M+H-H2O]+

465.20146

199.7

[M+HCOO]-

527.20240

225.1

[M+CH3COO]-

541.21805

221.2

[M+Na-2H]-

503.17887

216.1

[M]+

482.20365

210.7

[M]-

482.20475

210.7

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

108612-66-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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