CID 83387417

Methyl 4-methyl-5-(methylsulfanyl)-4h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C6H9N3O2S
SMILES
CN1C(=NN=C1SC)C(=O)OC
InChI
InChI=1S/C6H9N3O2S/c1-9-4(5(10)11-2)7-8-6(9)12-3/h1-3H3
InChIKey
VJNKGKQSSFHWIT-UHFFFAOYSA-N
Compound name
methyl 4-methyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.04155 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.048826 137.1
[M+Na]+ 210.030768 148.1
[M-H]- 186.034274 138.0
[M+NH4]+ 205.075373 155.9
[M+K]+ 226.004708 146.8
[M+H-H2O]+ 170.038810 130.4
[M+HCOO]- 232.039751 154.0
[M+CH3COO]- 246.055401 180.1
[M+Na-2H]- 208.016216 138.2
[M]+ 187.04100142 142.7
[M]- 187.04209858 142.7
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.