CID 535976

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

171.028 Da
Monoisotopic Mass

-0.1
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

literature stripe

Patent stripe

patents stripe