CID 68407476

1171129-05-7

Structural Information

Molecular Formula

C₉H₇ClN₂O₂

SMILES

COC(=O)C1=C2C(=CC=C1)NC(=N2)Cl

InChI

InChI=1S/C9H7ClN2O2/c1-14-8(13)5-3-2-4-6-7(5)12-9(10)11-6/h2-4H,1H3,(H,11,12)

InChIKey

ILEUCNCKSCQHGO-UHFFFAOYSA-N

Compound name

methyl 2-chloro-1H-benzimidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 210.0196 Da
Monoisotopic Mass: 2.3
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]+	211.02688	139.7
[M+Na]+	233.00882	153.9
[M+NH4]+	228.05342	147.7
[M+K]+	248.98276	149.4
[M-H]-	209.01232	140.0
[M+Na-2H]-	230.99427	145.7
[M]+	210.01905	142.0
[M]-	210.02015	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe