CID 53657335

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

Structural Information

Molecular Formula
C6H9N3O4
SMILES
C(CC(=O)O)CN1C(=O)NNC1=O
InChI
InChI=1S/C6H9N3O4/c10-4(11)2-1-3-9-5(12)7-8-6(9)13/h1-3H2,(H,7,12)(H,8,13)(H,10,11)
InChIKey
AQURIHZWVLCBGN-UHFFFAOYSA-N
Compound name
4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

187.05931 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.066586 136.4
[M+Na]+ 210.048528 145.7
[M-H]- 186.052034 132.7
[M+NH4]+ 205.093133 151.8
[M+K]+ 226.022468 142.5
[M+H-H2O]+ 170.056570 129.6
[M+HCOO]- 232.057511 154.5
[M+CH3COO]- 246.073161 172.2
[M+Na-2H]- 208.033976 139.5
[M]+ 187.05876142 135.5
[M]- 187.05985858 135.5
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