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

121
Patents

158.02469 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.03197 128.3
[M+Na]+ 181.01391 139.5
[M-H]- 157.01741 129.9
[M+NH4]+ 176.05851 149.6
[M+K]+ 196.98785 136.8
[M+H-H2O]+ 141.02195 122.5
[M+HCOO]- 203.02289 146.7
[M+CH3COO]- 217.03854 175.9
[M+Na-2H]- 178.99936 132.6
[M]+ 158.02414 131.3
[M]- 158.02524 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