CID 92235

Triazolealanine

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

7
References

741
Patents

156.06473 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.07201 131.5
[M+Na]+ 179.05395 138.4
[M-H]- 155.05745 128.3
[M+NH4]+ 174.09855 147.8
[M+K]+ 195.02789 136.7
[M+H-H2O]+ 139.06199 123.8
[M+HCOO]- 201.06293 150.3
[M+CH3COO]- 215.07858 171.7
[M+Na-2H]- 177.03940 135.3
[M]+ 156.06418 127.5
[M]- 156.06528 127.5
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