CID 49757484

Methyl 2-(chloromethyl)-1-methyl-1h-1,3-benzodiazole-5-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂O₂

SMILES

CN1C2=C(C=C(C=C2)C(=O)OC)N=C1CCl

InChI

InChI=1S/C11H11ClN2O2/c1-14-9-4-3-7(11(15)16-2)5-8(9)13-10(14)6-12/h3-5H,6H2,1-2H3

InChIKey

UTYAGFZYJGYUKT-UHFFFAOYSA-N

Compound name

methyl 2-(chloromethyl)-1-methylbenzimidazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.0509 Da
Monoisotopic Mass: 1.7
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]+	239.058176	148.7
[M+Na]+	261.040118	161.1
[M-H]-	237.043624	151.6
[M+NH4]+	256.084723	168.2
[M+K]+	277.014058	156.8
[M+H-H2O]+	221.048160	142.3
[M+HCOO]-	283.049101	167.0
[M+CH3COO]-	297.064751	190.4
[M+Na-2H]-	259.025566	153.6
[M]+	238.05035142	155.8
[M]-	238.05144858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.