CID 15811080

1784520-88-2

Structural Information

Molecular Formula

C₆H₇ClN₂O

SMILES

CC(=O)C1=CN(N=C1Cl)C

InChI

InChI=1S/C6H7ClN2O/c1-4(10)5-3-9(2)8-6(5)7/h3H,1-2H3

InChIKey

JFWKUUHBHWVOTO-UHFFFAOYSA-N

Compound name

1-(3-chloro-1-methylpyrazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 158.02469 Da
Monoisotopic Mass: 0.9
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]+	159.031966	128.3
[M+Na]+	181.013908	139.5
[M-H]-	157.017414	129.9
[M+NH4]+	176.058513	149.6
[M+K]+	196.987848	136.8
[M+H-H2O]+	141.021950	122.5
[M+HCOO]-	203.022891	146.7
[M+CH3COO]-	217.038541	175.9
[M+Na-2H]-	178.999356	132.6
[M]+	158.02414142	131.3
[M]-	158.02523858	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe