PubChemLite - 108612-68-6 (C25H28N6OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H28N6OS/c1-29(24-26-14-11-23(32)28-24)19-12-15-30(16-13-19)25-27-21-5-3-4-6-22(21)31(25)17-18-7-9-20(33-2)10-8-18/h3-11,14,19H,12-13,15-17H2,1-2H3,(H,26,28,32)

InChIKey

HADCKKAREULUQG-UHFFFAOYSA-N

Compound name

2-[methyl-[1-[1-[(4-methylsulfanylphenyl)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]+	461.21181	209.7
[M+Na]+	483.19375	217.4
[M-H]-	459.19725	216.8
[M+NH4]+	478.23835	214.0
[M+K]+	499.16769	208.3
[M+H-H2O]+	443.20179	197.3
[M+HCOO]-	505.20273	219.5
[M+CH3COO]-	519.21838	216.3
[M+Na-2H]-	481.17920	208.9
[M]+	460.20398	210.2
[M]-	460.20508	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21181

209.7

[M+Na]+

483.19375

217.4

[M-H]-

459.19725

216.8

[M+NH4]+

478.23835

214.0

[M+K]+

499.16769

208.3

[M+H-H2O]+

443.20179

197.3

[M+HCOO]-

505.20273

219.5

[M+CH3COO]-

519.21838

216.3

[M+Na-2H]-

481.17920

208.9

[M]+

460.20398

210.2

[M]-

460.20508

210.2

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

108612-68-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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