CID 3021477

Brn 5033108

Structural Information

Molecular Formula

C₁₃H₁₁N₃O

SMILES

CN1C2=CC=CC=C2N(C1=O)C3=CC=CC=N3

InChI

InChI=1S/C13H11N3O/c1-15-10-6-2-3-7-11(10)16(13(15)17)12-8-4-5-9-14-12/h2-9H,1H3

InChIKey

MHYIZODTUWUALB-UHFFFAOYSA-N

Compound name

1-methyl-3-pyridin-2-ylbenzimidazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 225.09021 Da
Monoisotopic Mass: 1.7
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]+	226.097486	147.9
[M+Na]+	248.079428	160.5
[M-H]-	224.082934	152.9
[M+NH4]+	243.124033	165.2
[M+K]+	264.053368	155.2
[M+H-H2O]+	208.087470	139.0
[M+HCOO]-	270.088411	171.0
[M+CH3COO]-	284.104061	161.7
[M+Na-2H]-	246.064876	155.4
[M]+	225.08966142	151.0
[M]-	225.09075858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe