CID 137699007

2006435-27-2

Structural Information

Molecular Formula

C₆H₆ClNO₂

SMILES

CC1=NOC=C1C(=O)CCl

InChI

InChI=1S/C6H6ClNO2/c1-4-5(3-10-8-4)6(9)2-7/h3H,2H2,1H3

InChIKey

CBOPTWSRUFTBEX-UHFFFAOYSA-N

Compound name

2-chloro-1-(3-methyl-1,2-oxazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 159.00871 Da
Monoisotopic Mass: 1.1
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]+	160.01599	127.8
[M+Na]+	181.99793	140.4
[M+NH4]+	177.04253	136.0
[M+K]+	197.97187	137.0
[M-H]-	158.00143	129.4
[M+Na-2H]-	179.98338	133.0
[M]+	159.00816	130.2
[M]-	159.00926	130.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.