CID 201326

Peroxyacetic acid, dithio-, s-methyl ester

Structural Information

Molecular Formula
C3H6OS2
SMILES
CC(=O)SSC
InChI
InChI=1S/C3H6OS2/c1-3(4)6-5-2/h1-2H3
InChIKey
NLVICNKKKXOHMP-UHFFFAOYSA-N
Compound name
S-methylsulfanyl ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

121.98601 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.993286 119.1
[M+Na]+ 144.975228 127.4
[M-H]- 120.978734 119.9
[M+NH4]+ 140.019833 142.0
[M+K]+ 160.949168 125.6
[M+H-H2O]+ 104.983270 114.6
[M+HCOO]- 166.984211 131.6
[M+CH3COO]- 180.999861 168.6
[M+Na-2H]- 142.960676 120.2
[M]+ 121.98546142 121.9
[M]- 121.98655858 121.9
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