CID 593575

Methyl 2-(3-amino-1h-1,2,4-triazol-1-yl)acetate

Structural Information

Molecular Formula
C5H8N4O2
SMILES
COC(=O)CN1C=NC(=N1)N
InChI
InChI=1S/C5H8N4O2/c1-11-4(10)2-9-3-7-5(6)8-9/h3H,2H2,1H3,(H2,6,8)
InChIKey
PVZAEPWNPMKAPJ-UHFFFAOYSA-N
Compound name
methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.06473 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.072006 130.1
[M+Na]+ 179.053948 139.2
[M-H]- 155.057454 129.9
[M+NH4]+ 174.098553 148.4
[M+K]+ 195.027888 138.7
[M+H-H2O]+ 139.061990 122.3
[M+HCOO]- 201.062931 152.8
[M+CH3COO]- 215.078581 176.3
[M+Na-2H]- 177.039396 135.4
[M]+ 156.06418142 130.8
[M]- 156.06527858 130.8
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.