PubChemLite - 108612-69-7 (C25H28N6O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H28N6O2S/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(10-8-18)34(2)33/h3-11,14,19H,12-13,15-17H2,1-2H3,(H,26,28,32)

InChIKey

CYOLKNRNADXOSM-UHFFFAOYSA-N

Compound name

2-[methyl-[1-[1-[(4-methylsulfinylphenyl)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]+	477.20671	211.9
[M+Na]+	499.18865	219.0
[M-H]-	475.19215	219.2
[M+NH4]+	494.23325	215.2
[M+K]+	515.16259	210.7
[M+H-H2O]+	459.19669	199.8
[M+HCOO]-	521.19763	221.0
[M+CH3COO]-	535.21328	218.2
[M+Na-2H]-	497.17410	210.5
[M]+	476.19888	212.5
[M]-	476.19998	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.20671

211.9

[M+Na]+

499.18865

219.0

[M-H]-

475.19215

219.2

[M+NH4]+

494.23325

215.2

[M+K]+

515.16259

210.7

[M+H-H2O]+

459.19669

199.8

[M+HCOO]-

521.19763

221.0

[M+CH3COO]-

535.21328

218.2

[M+Na-2H]-

497.17410

210.5

[M]+

476.19888

212.5

[M]-

476.19998

212.5

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

108612-69-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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