CID 53406996

Methyl 6-chloro-1h-1,3-benzodiazole-2-carboxylate

Structural Information

Molecular Formula

C₉H₇ClN₂O₂

SMILES

COC(=O)C1=NC2=C(N1)C=C(C=C2)Cl

InChI

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

InChIKey

ZABAOZMNFJQFJC-UHFFFAOYSA-N

Compound name

methyl 6-chloro-1H-benzimidazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 210.0196 Da
Monoisotopic Mass: 2.4
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]+	211.026876	139.8
[M+Na]+	233.008818	151.8
[M-H]-	209.012324	141.3
[M+NH4]+	228.053423	159.5
[M+K]+	248.982758	147.1
[M+H-H2O]+	193.016860	133.9
[M+HCOO]-	255.017801	157.4
[M+CH3COO]-	269.033451	180.7
[M+Na-2H]-	230.994266	146.1
[M]+	210.01905142	144.0
[M]-	210.02014858	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe