CID 5073653

3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxylic acid

Structural Information

Molecular Formula
C4H3N3O4
SMILES
C1(=NNC(=O)NC1=O)C(=O)O
InChI
InChI=1S/C4H3N3O4/c8-2-1(3(9)10)6-7-4(11)5-2/h(H,9,10)(H2,5,7,8,11)
InChIKey
PLKNGGRZZIWWLD-UHFFFAOYSA-N
Compound name
3,5-dioxo-2H-1,2,4-triazine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
Patents

157.01236 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.01964 126.5
[M+Na]+ 180.00158 137.0
[M-H]- 156.00508 123.1
[M+NH4]+ 175.04618 141.3
[M+K]+ 195.97552 133.7
[M+H-H2O]+ 140.00962 119.8
[M+HCOO]- 202.01056 144.5
[M+CH3COO]- 216.02621 166.3
[M+Na-2H]- 177.98703 133.0
[M]+ 157.01181 124.2
[M]- 157.01291 124.2
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