CID 2735773

5-chloro-1-methyl-1h-pyrazole-4-carbonyl chloride

Structural Information

Molecular Formula
C5H4Cl2N2O
SMILES
CN1C(=C(C=N1)C(=O)Cl)Cl
InChI
InChI=1S/C5H4Cl2N2O/c1-9-4(6)3(2-8-9)5(7)10/h2H,1H3
InChIKey
XFDCYGXUXLYMNP-UHFFFAOYSA-N
Compound name
5-chloro-1-methylpyrazole-4-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

177.97006 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.97734 129.9
[M+Na]+ 200.95928 141.6
[M-H]- 176.96278 130.8
[M+NH4]+ 196.00388 150.6
[M+K]+ 216.93322 137.8
[M+H-H2O]+ 160.96732 124.6
[M+HCOO]- 222.96826 143.3
[M+CH3COO]- 236.98391 177.7
[M+Na-2H]- 198.94473 133.8
[M]+ 177.96951 133.2
[M]- 177.97061 133.2
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