CID 17834337

106429-38-3

Structural Information

Molecular Formula

C₉H₉N₃O₂

SMILES

COC(=O)C1=CC2=C(C=C1)N=C(N2)N

InChI

InChI=1S/C9H9N3O2/c1-14-8(13)5-2-3-6-7(4-5)12-9(10)11-6/h2-4H,1H3,(H3,10,11,12)

InChIKey

WHVPFOLJDWVLSZ-UHFFFAOYSA-N

Compound name

methyl 2-amino-3H-benzimidazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 191.06947 Da
Monoisotopic Mass: 1.1
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]+	192.07675	138.3
[M+Na]+	214.05869	150.0
[M+NH4]+	209.10329	145.3
[M+K]+	230.03263	147.2
[M-H]-	190.06219	138.6
[M+Na-2H]-	212.04414	143.4
[M]+	191.06892	139.7
[M]-	191.07002	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe