CID 5216290

114419-45-3

Structural Information

Molecular Formula
C5H8N4O2
SMILES
C1=NN(C=N1)CC(C(=O)O)N
InChI
InChI=1S/C5H8N4O2/c6-4(5(10)11)1-9-3-7-2-8-9/h2-4H,1,6H2,(H,10,11)
InChIKey
XVWFTOJHOHJIMQ-UHFFFAOYSA-N
Compound name
2-amino-3-(1,2,4-triazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

264
Patents

156.06473 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.072006 130.9
[M+Na]+ 179.053948 138.2
[M-H]- 155.057454 129.0
[M+NH4]+ 174.098553 147.9
[M+K]+ 195.027888 137.3
[M+H-H2O]+ 139.061990 123.0
[M+HCOO]- 201.062931 151.1
[M+CH3COO]- 215.078581 174.2
[M+Na-2H]- 177.039396 135.2
[M]+ 156.06418142 128.7
[M]- 156.06527858 128.7
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