CID 53217050

636574-35-1

Structural Information

Molecular Formula

C₁₀H₉ClN₂O₂

SMILES

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

InChI

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

InChIKey

FFXBOPGNCMMISO-UHFFFAOYSA-N

Compound name

methyl 2-(chloromethyl)-1H-benzimidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
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	144.6
[M+Na]+	247.02447	156.1
[M-H]-	223.02797	145.9
[M+NH4]+	242.06907	163.6
[M+K]+	262.99841	151.2
[M+H-H2O]+	207.03251	138.4
[M+HCOO]-	269.03345	161.7
[M+CH3COO]-	283.04910	183.7
[M+Na-2H]-	245.00992	150.2
[M]+	224.03470	149.1
[M]-	224.03580	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe