CID 2771349

5-(4-nitrophenyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C10H7N3O4
SMILES
C1=CC(=CC=C1C2=NNC(=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H7N3O4/c14-10(15)9-5-8(11-12-9)6-1-3-7(4-2-6)13(16)17/h1-5H,(H,11,12)(H,14,15)
InChIKey
YTCUAJQXEKPQMF-UHFFFAOYSA-N
Compound name
3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

233.04366 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05094 145.7
[M+Na]+ 256.03288 152.8
[M-H]- 232.03638 148.1
[M+NH4]+ 251.07748 160.0
[M+K]+ 272.00682 145.4
[M+H-H2O]+ 216.04092 142.5
[M+HCOO]- 278.04186 167.2
[M+CH3COO]- 292.05751 177.5
[M+Na-2H]- 254.01833 151.9
[M]+ 233.04311 142.2
[M]- 233.04421 142.2
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