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 177.3
[M+Na]+ 331.17022 182.5
[M-H]- 307.17372 182.0
[M+NH4]+ 326.21482 193.3
[M+K]+ 347.14416 180.7
[M+H-H2O]+ 291.17826 171.3
[M+HCOO]- 353.17920 190.9
[M+CH3COO]- 367.19485 205.7
[M+Na-2H]- 329.15567 177.3
[M]+ 308.18045 184.6
[M]- 308.18155 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