CID 39869836

4-(3,5-dioxo-1,2,4-triazolidin-1-yl)benzoic acid

Structural Information

Molecular Formula
C9H7N3O4
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=O)NC(=O)N2
InChI
InChI=1S/C9H7N3O4/c13-7(14)5-1-3-6(4-2-5)12-9(16)10-8(15)11-12/h1-4H,(H,13,14)(H2,10,11,15,16)
InChIKey
YQYOELVNRKANRX-UHFFFAOYSA-N
Compound name
4-(3,5-dioxo-1,2,4-triazolidin-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

221.04366 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05094 143.5
[M+Na]+ 244.03288 153.7
[M-H]- 220.03638 143.7
[M+NH4]+ 239.07748 157.4
[M+K]+ 260.00682 149.1
[M+H-H2O]+ 204.04092 135.9
[M+HCOO]- 266.04186 162.1
[M+CH3COO]- 280.05751 178.4
[M+Na-2H]- 242.01833 146.8
[M]+ 221.04311 141.7
[M]- 221.04421 141.7
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