CID 130485689

2-chloro-1-(1,5-dimethyl-1h-pyrazol-3-yl)ethan-1-one

Structural Information

Molecular Formula
C7H9ClN2O
SMILES
CC1=CC(=NN1C)C(=O)CCl
InChI
InChI=1S/C7H9ClN2O/c1-5-3-6(7(11)4-8)9-10(5)2/h3H,4H2,1-2H3
InChIKey
PQQZTZOSNCEDFS-UHFFFAOYSA-N
Compound name
2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.04034 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04762 133.0
[M+Na]+ 195.02956 143.8
[M-H]- 171.03306 134.4
[M+NH4]+ 190.07416 153.7
[M+K]+ 211.00350 140.9
[M+H-H2O]+ 155.03760 127.1
[M+HCOO]- 217.03854 151.0
[M+CH3COO]- 231.05419 178.9
[M+Na-2H]- 193.01501 136.7
[M]+ 172.03979 136.4
[M]- 172.04089 136.4
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.