CID 135420632

4-chloro-3-nitro-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C4H2ClN3O4
SMILES
C1(=C(NN=C1C(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C4H2ClN3O4/c5-1-2(4(9)10)6-7-3(1)8(11)12/h(H,6,7)(H,9,10)
InChIKey
OJDWLECIBCYADG-UHFFFAOYSA-N
Compound name
4-chloro-5-nitro-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

190.97339 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.980666 131.3
[M+Na]+ 213.962608 140.4
[M-H]- 189.966114 130.4
[M+NH4]+ 209.007213 148.4
[M+K]+ 229.936548 133.4
[M+H-H2O]+ 173.970650 130.6
[M+HCOO]- 235.971591 148.7
[M+CH3COO]- 249.987241 167.5
[M+Na-2H]- 211.948056 137.4
[M]+ 190.97284142 129.8
[M]- 190.97393858 129.8
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