CID 135483988

854738-30-0

Structural Information

Molecular Formula
C9H6N4O5
SMILES
C1=CC(=CC=C1N2C(=O)NC(=N2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H6N4O5/c14-8(15)7-10-9(16)12(11-7)5-1-3-6(4-2-5)13(17)18/h1-4H,(H,14,15)(H,10,11,16)
InChIKey
OLHLUDVVQUCJEO-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.03381 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.04109 147.2
[M+Na]+ 273.02303 155.6
[M-H]- 249.02653 148.9
[M+NH4]+ 268.06763 159.5
[M+K]+ 288.99697 148.2
[M+H-H2O]+ 233.03107 143.5
[M+HCOO]- 295.03201 168.0
[M+CH3COO]- 309.04766 180.1
[M+Na-2H]- 271.00848 153.7
[M]+ 250.03326 144.8
[M]- 250.03436 144.8
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

No patent data available for this compound.