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]+ 158.056016 130.4
[M+Na]+ 180.037958 139.1
[M-H]- 156.041464 126.4
[M+NH4]+ 175.082563 146.8
[M+K]+ 196.011898 136.2
[M+H-H2O]+ 140.046000 123.5
[M+HCOO]- 202.046941 148.5
[M+CH3COO]- 216.062591 166.5
[M+Na-2H]- 178.023406 134.6
[M]+ 157.04819142 128.0
[M]- 157.04928858 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.