PubChemLite - 108612-60-8 (C25H27FN6O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)NC(=N1)N(C)C2CCN(CC2)C3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F

InChI

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

InChIKey

MWEQCJBXIKBTGO-UHFFFAOYSA-N

Compound name

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-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	210.6
[M+Na]+	469.21224	218.2
[M-H]-	445.21574	216.6
[M+NH4]+	464.25684	214.5
[M+K]+	485.18618	208.9
[M+H-H2O]+	429.22028	195.5
[M+HCOO]-	491.22122	223.3
[M+CH3COO]-	505.23687	216.9
[M+Na-2H]-	467.19769	209.8
[M]+	446.22247	208.0
[M]-	446.22357	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.23030

210.6

[M+Na]+

469.21224

218.2

[M-H]-

445.21574

216.6

[M+NH4]+

464.25684

214.5

[M+K]+

485.18618

208.9

[M+H-H2O]+

429.22028

195.5

[M+HCOO]-

491.22122

223.3

[M+CH3COO]-

505.23687

216.9

[M+Na-2H]-

467.19769

209.8

[M]+

446.22247

208.0

[M]-

446.22357

208.0

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

108612-60-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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