CID 110649

5-(2-(octylthio)propyl)-1,3-benzodioxole

Structural Information

Molecular Formula
C18H28O2S
SMILES
CCCCCCCCSC(C)CC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C18H28O2S/c1-3-4-5-6-7-8-11-21-15(2)12-16-9-10-17-18(13-16)20-14-19-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3
InChIKey
HEPOTAGQICHPBU-UHFFFAOYSA-N
Compound name
5-(2-octylsulfanylpropyl)-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

308.181 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18828 175.5
[M+Na]+ 331.17022 186.0
[M+NH4]+ 326.21482 184.0
[M+K]+ 347.14416 178.3
[M-H]- 307.17372 180.3
[M+Na-2H]- 329.15567 177.4
[M]+ 308.18045 178.9
[M]- 308.18155 178.9
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

patents stripe