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

1
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

patents stripe