CID 16205352

82049-48-7

Structural Information

Molecular Formula
C7H10N4O2S
SMILES
CC1=NN=C(N1NC(=O)C)SC(=O)C
InChI
InChI=1S/C7H10N4O2S/c1-4-8-9-7(14-6(3)13)11(4)10-5(2)12/h1-3H3,(H,10,12)
InChIKey
PYDSMPVYGIXTGX-UHFFFAOYSA-N
Compound name
S-(4-acetamido-5-methyl-1,2,4-triazol-3-yl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.05244 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.059716 145.5
[M+Na]+ 237.041658 155.1
[M-H]- 213.045164 146.3
[M+NH4]+ 232.086263 162.7
[M+K]+ 253.015598 153.2
[M+H-H2O]+ 197.049700 138.3
[M+HCOO]- 259.050641 162.1
[M+CH3COO]- 273.066291 187.2
[M+Na-2H]- 235.027106 145.7
[M]+ 214.05189142 149.2
[M]- 214.05298858 149.2
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.