CID 25248730

3-(5-amino-4h-1,2,4-triazol-3-yl)propanoic acid

Structural Information

Molecular Formula
C5H8N4O2
SMILES
C(CC(=O)O)C1=NC(=NN1)N
InChI
InChI=1S/C5H8N4O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H3,6,7,8,9)
InChIKey
AKCLMRLUECNBLP-UHFFFAOYSA-N
Compound name
3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.06473 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.07201 131.3
[M+Na]+ 179.05395 139.4
[M-H]- 155.05745 128.3
[M+NH4]+ 174.09855 148.0
[M+K]+ 195.02789 137.1
[M+H-H2O]+ 139.06199 123.8
[M+HCOO]- 201.06293 151.0
[M+CH3COO]- 215.07858 172.0
[M+Na-2H]- 177.03940 135.5
[M]+ 156.06418 128.3
[M]- 156.06528 128.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.