CID 114469

Di-sec-butyl sulfoxide

Structural Information

Molecular Formula
C8H18OS
SMILES
CCC(C)S(=O)C(C)CC
InChI
InChI=1S/C8H18OS/c1-5-7(3)10(9)8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKey
PARCUCWFQOWGFX-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfinylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

576
Patents

162.10783 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.11511 136.4
[M+Na]+ 185.09705 142.3
[M-H]- 161.10055 136.8
[M+NH4]+ 180.14165 157.8
[M+K]+ 201.07099 141.8
[M+H-H2O]+ 145.10509 131.5
[M+HCOO]- 207.10603 151.3
[M+CH3COO]- 221.12168 180.9
[M+Na-2H]- 183.08250 135.4
[M]+ 162.10728 139.4
[M]- 162.10838 139.4
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