CID 42945028

916201-63-3

Structural Information

Molecular Formula

C₉H₁₁N₃O

SMILES

CC(C1=CC2=C(C=C1)NC(=O)N2)N

InChI

InChI=1S/C9H11N3O/c1-5(10)6-2-3-7-8(4-6)12-9(13)11-7/h2-5H,10H2,1H3,(H2,11,12,13)

InChIKey

TVMDKCSLHDNETL-UHFFFAOYSA-N

Compound name

5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 177.09021 Da
Monoisotopic Mass: -0.2
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]+	178.09749	135.9
[M+Na]+	200.07943	145.9
[M-H]-	176.08293	135.7
[M+NH4]+	195.12403	154.7
[M+K]+	216.05337	141.1
[M+H-H2O]+	160.08747	129.5
[M+HCOO]-	222.08841	156.8
[M+CH3COO]-	236.10406	148.6
[M+Na-2H]-	198.06488	141.6
[M]+	177.08966	133.4
[M]-	177.09076	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe