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]+ 309.188276 177.3
[M+Na]+ 331.170218 182.5
[M-H]- 307.173724 182.0
[M+NH4]+ 326.214823 193.3
[M+K]+ 347.144158 180.7
[M+H-H2O]+ 291.178260 171.3
[M+HCOO]- 353.179201 190.9
[M+CH3COO]- 367.194851 205.7
[M+Na-2H]- 329.155666 177.3
[M]+ 308.18045142 184.6
[M]- 308.18154858 184.6
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