CID 121148

1669-98-3

Structural Information

Molecular Formula
C3H8OS
SMILES
CCS(=O)C
InChI
InChI=1S/C3H8OS/c1-3-5(2)4/h3H2,1-2H3
InChIKey
VTRRCXRVEQTTOE-UHFFFAOYSA-N
Compound name
1-methylsulfinylethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5681
Patents

92.02959 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.036866 113.5
[M+Na]+ 115.01881 122.0
[M-H]- 91.022314 114.7
[M+NH4]+ 110.06341 137.8
[M+K]+ 130.99275 122.0
[M+H-H2O]+ 75.026850 109.5
[M+HCOO]- 137.02779 132.1
[M+CH3COO]- 151.04344 164.1
[M+Na-2H]- 113.00426 117.3
[M]+ 92.029041 115.9
[M]- 92.030139 115.9
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