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

35
Patents

171.028 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.035276 129.6
[M+Na]+ 194.017218 138.1
[M-H]- 170.020724 129.1
[M+NH4]+ 189.061823 147.0
[M+K]+ 209.991158 132.5
[M+H-H2O]+ 154.025260 128.2
[M+HCOO]- 216.026201 151.5
[M+CH3COO]- 230.041851 166.6
[M+Na-2H]- 192.002666 136.0
[M]+ 171.02745142 126.8
[M]- 171.02854858 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