CID 53416721

2-chloro-1-(1-methyl-1h-pyrazol-5-yl)ethan-1-one

Structural Information

Molecular Formula
C6H7ClN2O
SMILES
CN1C(=CC=N1)C(=O)CCl
InChI
InChI=1S/C6H7ClN2O/c1-9-5(2-3-8-9)6(10)4-7/h2-3H,4H2,1H3
InChIKey
OLWHWHMELLDQPV-UHFFFAOYSA-N
Compound name
2-chloro-1-(2-methylpyrazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.02469 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.031966 128.9
[M+Na]+ 181.013908 139.2
[M-H]- 157.017414 130.1
[M+NH4]+ 176.058513 149.9
[M+K]+ 196.987848 136.5
[M+H-H2O]+ 141.021950 122.8
[M+HCOO]- 203.022891 147.3
[M+CH3COO]- 217.038541 174.7
[M+Na-2H]- 178.999356 133.8
[M]+ 158.02414142 131.6
[M]- 158.02523858 131.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.