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]+ 173.047616 133.0
[M+Na]+ 195.029558 143.8
[M-H]- 171.033064 134.4
[M+NH4]+ 190.074163 153.7
[M+K]+ 211.003498 140.9
[M+H-H2O]+ 155.037600 127.1
[M+HCOO]- 217.038541 151.0
[M+CH3COO]- 231.054191 178.9
[M+Na-2H]- 193.015006 136.7
[M]+ 172.03979142 136.4
[M]- 172.04088858 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.