CID 13637622

Trimethyl-1h-pyrazole-4-carbonyl chloride

Structural Information

Molecular Formula
C7H9ClN2O
SMILES
CC1=C(C(=NN1C)C)C(=O)Cl
InChI
InChI=1S/C7H9ClN2O/c1-4-6(7(8)11)5(2)10(3)9-4/h1-3H3
InChIKey
UFNVZQRBSDFSPY-UHFFFAOYSA-N
Compound name
1,3,5-trimethylpyrazole-4-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

63
Patents

172.04034 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.047616 132.3
[M+Na]+ 195.029558 144.0
[M-H]- 171.033064 134.1
[M+NH4]+ 190.074163 153.4
[M+K]+ 211.003498 141.1
[M+H-H2O]+ 155.037600 126.7
[M+HCOO]- 217.038541 150.3
[M+CH3COO]- 231.054191 180.0
[M+Na-2H]- 193.015006 135.4
[M]+ 172.03979142 136.1
[M]- 172.04088858 136.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe