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

14233
Patents

104.02959 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.036866 117.9
[M+Na]+ 127.018808 126.0
[M-H]- 103.022314 121.8
[M+NH4]+ 122.063413 143.2
[M+K]+ 142.992748 125.3
[M+H-H2O]+ 87.026850 113.5
[M+HCOO]- 149.027791 137.0
[M+CH3COO]- 163.043441 162.3
[M+Na-2H]- 125.004256 120.7
[M]+ 104.02904142 116.9
[M]- 104.03013858 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

literature stripe

Patent stripe

patents stripe