CID 54461406

2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)acetic acid

Structural Information

Molecular Formula
C5H5N3O4
SMILES
C1=NN(C(=O)NC1=O)CC(=O)O
InChI
InChI=1S/C5H5N3O4/c9-3-1-6-8(2-4(10)11)5(12)7-3/h1H,2H2,(H,10,11)(H,7,9,12)
InChIKey
XBWHZWHVKVKGDT-UHFFFAOYSA-N
Compound name
2-(3,5-dioxo-1,2,4-triazin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.028 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.035276 129.8
[M+Na]+ 194.017218 140.3
[M-H]- 170.020724 127.6
[M+NH4]+ 189.061823 144.8
[M+K]+ 209.991158 137.7
[M+H-H2O]+ 154.025260 122.7
[M+HCOO]- 216.026201 149.1
[M+CH3COO]- 230.041851 171.6
[M+Na-2H]- 192.002666 136.4
[M]+ 171.02745142 129.8
[M]- 171.02854858 129.8
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.