CID 99129

33577-16-1

Structural Information

Molecular Formula
C3H8OS2
SMILES
CSCS(=O)C
InChI
InChI=1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3
InChIKey
OTKFCIVOVKCFHR-UHFFFAOYSA-N
Compound name
methylsulfanyl(methylsulfinyl)methane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1860
Patents

124.001656 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.008932 119.4
[M+Na]+ 146.990874 127.6
[M-H]- 122.994380 120.1
[M+NH4]+ 142.035479 142.2
[M+K]+ 162.964814 125.8
[M+H-H2O]+ 106.998916 114.8
[M+HCOO]- 168.999857 131.8
[M+CH3COO]- 183.015507 169.3
[M+Na-2H]- 144.976322 120.4
[M]+ 124.00110742 122.2
[M]- 124.00220458 122.2
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