PubChemLite - 108612-62-0 (C25H27FN6O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H27FN6O/c1-2-31(24-27-14-11-23(33)29-24)20-12-15-30(16-13-20)25-28-21-5-3-4-6-22(21)32(25)17-18-7-9-19(26)10-8-18/h3-11,14,20H,2,12-13,15-17H2,1H3,(H,27,29,33)

InChIKey

BSMHMUCRKHWBRS-UHFFFAOYSA-N

Compound name

2-[ethyl-[1-[1-[(4-fluorophenyl)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]+	447.23030	208.8
[M+Na]+	469.21224	215.4
[M-H]-	445.21574	214.3
[M+NH4]+	464.25684	212.4
[M+K]+	485.18618	206.2
[M+H-H2O]+	429.22028	193.4
[M+HCOO]-	491.22122	221.5
[M+CH3COO]-	505.23687	214.8
[M+Na-2H]-	467.19769	208.9
[M]+	446.22247	205.7
[M]-	446.22357	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.23030

208.8

[M+Na]+

469.21224

215.4

[M-H]-

445.21574

214.3

[M+NH4]+

464.25684

212.4

[M+K]+

485.18618

206.2

[M+H-H2O]+

429.22028

193.4

[M+HCOO]-

491.22122

221.5

[M+CH3COO]-

505.23687

214.8

[M+Na-2H]-

467.19769

208.9

[M]+

446.22247

205.7

[M]-

446.22357

205.7

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

108612-62-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe