CID 12448274

4315-71-3

Structural Information

Molecular Formula
C10H7N3O4
SMILES
C1=CC=C(C=C1)N2C(=O)NC(=O)C(=N2)C(=O)O
InChI
InChI=1S/C10H7N3O4/c14-8-7(9(15)16)12-13(10(17)11-8)6-4-2-1-3-5-6/h1-5H,(H,15,16)(H,11,14,17)
InChIKey
PJHXQEHYVTVKOF-UHFFFAOYSA-N
Compound name
3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

233.04366 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05094 146.7
[M+Na]+ 256.03288 157.2
[M-H]- 232.03638 147.9
[M+NH4]+ 251.07748 158.9
[M+K]+ 272.00682 152.7
[M+H-H2O]+ 216.04092 138.1
[M+HCOO]- 278.04186 165.7
[M+CH3COO]- 292.05751 184.0
[M+Na-2H]- 254.01833 152.7
[M]+ 233.04311 146.3
[M]- 233.04421 146.3
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