CID 135423682

42389-40-2

Structural Information

Molecular Formula

C₁₂H₁₁N₅O

SMILES

CC1=CC(=O)NC(=N1)NC2=NC3=CC=CC=C3N2

InChI

InChI=1S/C12H11N5O/c1-7-6-10(18)16-11(13-7)17-12-14-8-4-2-3-5-9(8)15-12/h2-6H,1H3,(H3,13,14,15,16,17,18)

InChIKey

IPWAAMAWIAQLHF-UHFFFAOYSA-N

Compound name

2-(1H-benzimidazol-2-ylamino)-4-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 241.09636 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

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]+	242.10364	152.2
[M+Na]+	264.08558	163.5
[M-H]-	240.08908	153.4
[M+NH4]+	259.13018	165.8
[M+K]+	280.05952	156.4
[M+H-H2O]+	224.09362	143.1
[M+HCOO]-	286.09456	172.3
[M+CH3COO]-	300.11021	163.8
[M+Na-2H]-	262.07103	160.1
[M]+	241.09581	151.3
[M]-	241.09691	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe