108612-65-3 (C25H28N6O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2N4CCC(CC4)N(C)C5=NC=CC(=O)N5

InChI

InChI=1S/C25H28N6O/c1-18-7-9-19(10-8-18)17-31-22-6-4-3-5-21(22)27-25(31)30-15-12-20(13-16-30)29(2)24-26-14-11-23(32)28-24/h3-11,14,20H,12-13,15-17H2,1-2H3,(H,26,28,32)

InChIKey

UCJSFYKRXJNNML-UHFFFAOYSA-N

Compound name

2-[methyl-[1-[1-[(4-methylphenyl)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]+	429.239726	206.1
[M+Na]+	451.221668	212.7
[M-H]-	427.225174	213.0
[M+NH4]+	446.266273	210.5
[M+K]+	467.195608	204.0
[M+H-H2O]+	411.229710	191.7
[M+HCOO]-	473.230651	219.9
[M+CH3COO]-	487.246301	212.7
[M+Na-2H]-	449.207116	206.7
[M]+	428.23190142	203.9
[M]-	428.23299858	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.239726

206.1

[M+Na]+

451.221668

212.7

[M-H]-

427.225174

213.0

[M+NH4]+

446.266273

210.5

[M+K]+

467.195608

204.0

[M+H-H2O]+

411.229710

191.7

[M+HCOO]-

473.230651

219.9

[M+CH3COO]-

487.246301

212.7

[M+Na-2H]-

449.207116

206.7

[M]+

428.23190142

203.9

[M]-

428.23299858

203.9

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

108612-65-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe