CID 73750

S-methyl thioacetate

Structural Information

Molecular Formula
C3H6OS
SMILES
CC(=O)SC
InChI
InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
InChIKey
OATSQCXMYKYFQO-UHFFFAOYSA-N
Compound name
S-methyl ethanethioate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

19
References

2370
Patents

90.01394 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.021216 113.3
[M+Na]+ 113.00316 121.9
[M-H]- 89.006664 114.5
[M+NH4]+ 108.04776 137.7
[M+K]+ 128.97710 121.8
[M+H-H2O]+ 73.011200 109.3
[M+HCOO]- 135.01214 131.9
[M+CH3COO]- 149.02779 163.3
[M+Na-2H]- 110.98861 117.1
[M]+ 90.013391 115.5
[M]- 90.014489 115.5
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