CID 54461406

95209-82-8

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]+ 172.03528 129.8
[M+Na]+ 194.01722 140.3
[M-H]- 170.02072 127.6
[M+NH4]+ 189.06182 144.8
[M+K]+ 209.99116 137.7
[M+H-H2O]+ 154.02526 122.7
[M+HCOO]- 216.02620 149.1
[M+CH3COO]- 230.04185 171.6
[M+Na-2H]- 192.00267 136.4
[M]+ 171.02745 129.8
[M]- 171.02855 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.