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]+ 191.98067 131.3
[M+Na]+ 213.96261 140.4
[M-H]- 189.96611 130.4
[M+NH4]+ 209.00721 148.4
[M+K]+ 229.93655 133.4
[M+H-H2O]+ 173.97065 130.6
[M+HCOO]- 235.97159 148.7
[M+CH3COO]- 249.98724 167.5
[M+Na-2H]- 211.94806 137.4
[M]+ 190.97284 129.8
[M]- 190.97394 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