CID 1128

Tetramethylene sulfoxide

Structural Information

Molecular Formula
C4H8OS
SMILES
C1CCS(=O)C1
InChI
InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2
InChIKey
ISXOBTBCNRIIQO-UHFFFAOYSA-N
Compound name
thiolane 1-oxide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

7
References

14172
Patents

104.02959 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.03687 117.9
[M+Na]+ 127.01881 126.0
[M-H]- 103.02231 121.8
[M+NH4]+ 122.06341 143.2
[M+K]+ 142.99275 125.3
[M+H-H2O]+ 87.026850 113.5
[M+HCOO]- 149.02779 137.0
[M+CH3COO]- 163.04344 162.3
[M+Na-2H]- 125.00426 120.7
[M]+ 104.02904 116.9
[M]- 104.03014 116.9
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.