CID 16754334

Methyl 5-amino-1-methyl-1h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C5H8N4O2
SMILES
CN1C(=NC(=N1)C(=O)OC)N
InChI
InChI=1S/C5H8N4O2/c1-9-5(6)7-3(8-9)4(10)11-2/h1-2H3,(H2,6,7,8)
InChIKey
KXZABIPOPAQUIV-UHFFFAOYSA-N
Compound name
methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

156.06473 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.07201 130.2
[M+Na]+ 179.05395 140.3
[M-H]- 155.05745 130.4
[M+NH4]+ 174.09855 148.8
[M+K]+ 195.02789 139.7
[M+H-H2O]+ 139.06199 122.8
[M+HCOO]- 201.06293 152.9
[M+CH3COO]- 215.07858 177.5
[M+Na-2H]- 177.03940 134.8
[M]+ 156.06418 131.3
[M]- 156.06528 131.3
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