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

73
Patents

177.97006 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.977336 129.9
[M+Na]+ 200.959278 141.6
[M-H]- 176.962784 130.8
[M+NH4]+ 196.003883 150.6
[M+K]+ 216.933218 137.8
[M+H-H2O]+ 160.967320 124.6
[M+HCOO]- 222.968261 143.3
[M+CH3COO]- 236.983911 177.7
[M+Na-2H]- 198.944726 133.8
[M]+ 177.96951142 133.2
[M]- 177.97060858 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