CID 16646034

1245569-79-2

Structural Information

Molecular Formula

C₁₀H₉ClN₂O₂

SMILES

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

InChI

InChI=1S/C10H9ClN2O2/c1-15-10(14)6-2-3-7-8(4-6)13-9(5-11)12-7/h2-4H,5H2,1H3,(H,12,13)

InChIKey

HQJPQNYLAADYLI-UHFFFAOYSA-N

Compound name

methyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 224.03525 Da
Monoisotopic Mass: 1.8
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]+	225.04253	144.3
[M+Na]+	247.02447	158.3
[M+NH4]+	242.06907	152.1
[M+K]+	262.99841	153.6
[M-H]-	223.02797	144.5
[M+Na-2H]-	245.00992	150.0
[M]+	224.03470	146.5
[M]-	224.03580	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe