CID 2776364

1,5-dimethyl-1h-pyrazole-3-carbonyl chloride

Structural Information

Molecular Formula
C6H7ClN2O
SMILES
CC1=CC(=NN1C)C(=O)Cl
InChI
InChI=1S/C6H7ClN2O/c1-4-3-5(6(7)10)8-9(4)2/h3H,1-2H3
InChIKey
BADBQYAILRGCBB-UHFFFAOYSA-N
Compound name
1,5-dimethylpyrazole-3-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

158.02469 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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

patents stripe