CID 52908083

Ethyl 2-(chloromethyl)-1-ethyl-1h-1,3-benzodiazole-5-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₅ClN₂O₂

SMILES

CCN1C2=C(C=C(C=C2)C(=O)OCC)N=C1CCl

InChI

InChI=1S/C13H15ClN2O2/c1-3-16-11-6-5-9(13(17)18-4-2)7-10(11)15-12(16)8-14/h5-7H,3-4,8H2,1-2H3

InChIKey

PXRVOZHNWNUYRD-UHFFFAOYSA-N

Compound name

ethyl 2-(chloromethyl)-1-ethylbenzimidazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.0822 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]+	267.089476	158.2
[M+Na]+	289.071418	169.8
[M-H]-	265.074924	160.7
[M+NH4]+	284.116023	176.6
[M+K]+	305.045358	165.0
[M+H-H2O]+	249.079460	151.4
[M+HCOO]-	311.080401	175.8
[M+CH3COO]-	325.096051	196.3
[M+Na-2H]-	287.056866	162.0
[M]+	266.08165142	166.1
[M]-	266.08274858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.