CID 25248697

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

Structural Information

Molecular Formula
C5H5N3O4
SMILES
CN1C(=CC(=N1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O4/c1-7-4(8(11)12)2-3(6-7)5(9)10/h2H,1H3,(H,9,10)
InChIKey
LANAGXKGLVPPDP-UHFFFAOYSA-N
Compound name
1-methyl-5-nitropyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
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 129.3
[M+Na]+ 194.017218 138.3
[M-H]- 170.020724 130.2
[M+NH4]+ 189.061823 147.4
[M+K]+ 209.991158 133.6
[M+H-H2O]+ 154.025260 127.7
[M+HCOO]- 216.026201 152.7
[M+CH3COO]- 230.041851 169.3
[M+Na-2H]- 192.002666 136.1
[M]+ 171.02745142 128.4
[M]- 171.02854858 128.4
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