CID 70094374

1369032-56-3

Structural Information

Molecular Formula

C₁₄H₁₃N₃O

SMILES

C1=CC=C2C(=C1)NC(=O)N2C3=CC=C(C=C3)CN

InChI

InChI=1S/C14H13N3O/c15-9-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)16-14(17)18/h1-8H,9,15H2,(H,16,18)

InChIKey

IXCCWLLJEJGINF-UHFFFAOYSA-N

Compound name

3-[4-(aminomethyl)phenyl]-1H-benzimidazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 239.10587 Da
Monoisotopic Mass: 1.2
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]+	240.113146	151.6
[M+Na]+	262.095088	162.4
[M-H]-	238.098594	156.1
[M+NH4]+	257.139693	168.5
[M+K]+	278.069028	156.0
[M+H-H2O]+	222.103130	143.5
[M+HCOO]-	284.104071	174.8
[M+CH3COO]-	298.119721	164.3
[M+Na-2H]-	260.080536	158.0
[M]+	239.10532142	151.3
[M]-	239.10641858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe