CID 8442

Sulfoxide

Structural Information

Molecular Formula

C₁₈H₂₈O₃S

SMILES

CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3

InChIKey

ATTZFSUZZUNHBP-UHFFFAOYSA-N

Compound name

5-(2-octylsulfinylpropyl)-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 200
References: 192778
Patents: 324.1759 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	325.18318	181.0
[M+Na]+	347.16512	185.9
[M-H]-	323.16862	185.7
[M+NH4]+	342.20972	196.1
[M+K]+	363.13906	184.5
[M+H-H2O]+	307.17316	175.0
[M+HCOO]-	369.17410	193.9
[M+CH3COO]-	383.18975	207.9
[M+Na-2H]-	345.15057	180.0
[M]+	324.17535	188.4
[M]-	324.17645	188.4

Literature stripe

literature stripe

Patent stripe

patents stripe