CID 109329

68391-56-0

Structural Information

Molecular Formula

C₁₃H₁₅ClN₂O₂

SMILES

CC1=NC2=C(N1CC(C)OC(=O)C)C=C(C=C2)Cl

InChI

InChI=1S/C13H15ClN2O2/c1-8(18-10(3)17)7-16-9(2)15-12-5-4-11(14)6-13(12)16/h4-6,8H,7H2,1-3H3

InChIKey

XIWYCZGLYUOTNR-UHFFFAOYSA-N

Compound name

1-(6-chloro-2-methylbenzimidazol-1-yl)propan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.0822 Da
Monoisotopic Mass: 2.7
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]+	267.089476	157.9
[M+Na]+	289.071418	169.1
[M-H]-	265.074924	160.6
[M+NH4]+	284.116023	176.2
[M+K]+	305.045358	164.8
[M+H-H2O]+	249.079460	151.3
[M+HCOO]-	311.080401	174.5
[M+CH3COO]-	325.096051	197.2
[M+Na-2H]-	287.056866	160.5
[M]+	266.08165142	165.2
[M]-	266.08274858	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.