CID 202129

Sodium 4-(3-octylthiopropyl)benzenesulfonate

Structural Information

Molecular Formula
C17H28O3S2
SMILES
CCCCCCCCSCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C17H28O3S2/c1-2-3-4-5-6-7-14-21-15-8-9-16-10-12-17(13-11-16)22(18,19)20/h10-13H,2-9,14-15H2,1H3,(H,18,19,20)
InChIKey
XPRXJWHYNKQYGE-UHFFFAOYSA-N
Compound name
4-(3-octylsulfanylpropyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.14798 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15526 180.6
[M+Na]+ 367.13720 185.3
[M-H]- 343.14070 181.2
[M+NH4]+ 362.18180 193.9
[M+K]+ 383.11114 178.6
[M+H-H2O]+ 327.14524 173.5
[M+HCOO]- 389.14618 189.5
[M+CH3COO]- 403.16183 206.8
[M+Na-2H]- 365.12265 179.4
[M]+ 344.14743 186.8
[M]- 344.14853 186.8
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

No patent data available for this compound.