CID 16767404

1-(6-chloro-1h-1,3-benzodiazol-2-yl)ethan-1-one

Structural Information

Molecular Formula

C₉H₇ClN₂O

SMILES

CC(=O)C1=NC2=C(N1)C=C(C=C2)Cl

InChI

InChI=1S/C9H7ClN2O/c1-5(13)9-11-7-3-2-6(10)4-8(7)12-9/h2-4H,1H3,(H,11,12)

InChIKey

WKFDOUULOOHNCG-UHFFFAOYSA-N

Compound name

1-(6-chloro-1H-benzimidazol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 194.02469 Da
Monoisotopic Mass: 2.2
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]+	195.03197	136.9
[M+Na]+	217.01391	148.9
[M-H]-	193.01741	138.3
[M+NH4]+	212.05851	157.1
[M+K]+	232.98785	143.6
[M+H-H2O]+	177.02195	131.0
[M+HCOO]-	239.02289	154.2
[M+CH3COO]-	253.03854	150.7
[M+Na-2H]-	214.99936	143.0
[M]+	194.02414	139.7
[M]-	194.02524	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe