CID 12845034

84547-88-6

Structural Information

Molecular Formula
C5H4ClN3O4
SMILES
CN1C(=C(C(=N1)[N+](=O)[O-])Cl)C(=O)O
InChI
InChI=1S/C5H4ClN3O4/c1-8-3(5(10)11)2(6)4(7-8)9(12)13/h1H3,(H,10,11)
InChIKey
ZIBFUEQMNQITNU-UHFFFAOYSA-N
Compound name
4-chloro-2-methyl-5-nitropyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.98903 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.99631 135.5
[M+Na]+ 227.97825 145.6
[M-H]- 203.98175 136.3
[M+NH4]+ 223.02285 153.2
[M+K]+ 243.95219 139.3
[M+H-H2O]+ 187.98629 134.9
[M+HCOO]- 249.98723 154.1
[M+CH3COO]- 264.00288 174.4
[M+Na-2H]- 225.96370 141.0
[M]+ 204.98848 136.6
[M]- 204.98958 136.7
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

No patent data available for this compound.