CID 107409385

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

Structural Information

Molecular Formula
C9H7N3O4
SMILES
C1=CC(=CC(=C1)N2C(=O)NNC2=O)C(=O)O
InChI
InChI=1S/C9H7N3O4/c13-7(14)5-2-1-3-6(4-5)12-8(15)10-11-9(12)16/h1-4H,(H,10,15)(H,11,16)(H,13,14)
InChIKey
RMMKQVHMCUHBSX-UHFFFAOYSA-N
Compound name
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.04366 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.050936 143.5
[M+Na]+ 244.032878 153.7
[M-H]- 220.036384 143.7
[M+NH4]+ 239.077483 157.4
[M+K]+ 260.006818 149.1
[M+H-H2O]+ 204.040920 135.9
[M+HCOO]- 266.041861 162.1
[M+CH3COO]- 280.057511 178.4
[M+Na-2H]- 242.018326 146.8
[M]+ 221.04311142 141.7
[M]- 221.04420858 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

No patent data available for this compound.