CID 179351

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

Structural Information

Molecular Formula
C5H5N3O4
SMILES
CC1=C(C(=NN1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O4/c1-2-4(8(11)12)3(5(9)10)7-6-2/h1H3,(H,6,7)(H,9,10)
InChIKey
RFGSRUNVFVKCGD-UHFFFAOYSA-N
Compound name
5-methyl-4-nitro-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

171.028 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.03528 129.6
[M+Na]+ 194.01722 138.1
[M-H]- 170.02072 129.1
[M+NH4]+ 189.06182 147.0
[M+K]+ 209.99116 132.5
[M+H-H2O]+ 154.02526 128.2
[M+HCOO]- 216.02620 151.5
[M+CH3COO]- 230.04185 166.6
[M+Na-2H]- 192.00267 136.0
[M]+ 171.02745 126.8
[M]- 171.02855 126.8
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