CID 135633755

933747-05-8

Structural Information

Molecular Formula
C5H7N3O3
SMILES
C(CC(=O)O)C1=NNC(=O)N1
InChI
InChI=1S/C5H7N3O3/c9-4(10)2-1-3-6-5(11)8-7-3/h1-2H2,(H,9,10)(H2,6,7,8,11)
InChIKey
WMVSBJVQCHFZJU-UHFFFAOYSA-N
Compound name
3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.04874 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.05602 130.4
[M+Na]+ 180.03796 139.1
[M-H]- 156.04146 126.4
[M+NH4]+ 175.08256 146.8
[M+K]+ 196.01190 136.2
[M+H-H2O]+ 140.04600 123.5
[M+HCOO]- 202.04694 148.5
[M+CH3COO]- 216.06259 166.5
[M+Na-2H]- 178.02341 134.6
[M]+ 157.04819 128.0
[M]- 157.04929 128.0
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.