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]+ 157.07201 130.1
[M+Na]+ 179.05395 139.2
[M-H]- 155.05745 129.9
[M+NH4]+ 174.09855 148.4
[M+K]+ 195.02789 138.7
[M+H-H2O]+ 139.06199 122.3
[M+HCOO]- 201.06293 152.8
[M+CH3COO]- 215.07858 176.3
[M+Na-2H]- 177.03940 135.4
[M]+ 156.06418 130.8
[M]- 156.06528 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.