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]+ 188.06659 136.4
[M+Na]+ 210.04853 145.7
[M-H]- 186.05203 132.7
[M+NH4]+ 205.09313 151.8
[M+K]+ 226.02247 142.5
[M+H-H2O]+ 170.05657 129.6
[M+HCOO]- 232.05751 154.5
[M+CH3COO]- 246.07316 172.2
[M+Na-2H]- 208.03398 139.5
[M]+ 187.05876 135.5
[M]- 187.05986 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