CID 77867

Pentanoic acid, 4,4-bis(dodecylthio)-

Structural Information

Molecular Formula
C29H58O2S2
SMILES
CCCCCCCCCCCCSC(C)(CCC(=O)O)SCCCCCCCCCCCC
InChI
InChI=1S/C29H58O2S2/c1-4-6-8-10-12-14-16-18-20-22-26-32-29(3,25-24-28(30)31)33-27-23-21-19-17-15-13-11-9-7-5-2/h4-27H2,1-3H3,(H,30,31)
InChIKey
XWIMFKGLFGDSOG-UHFFFAOYSA-N
Compound name
4,4-bis(dodecylsulfanyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

502.38782 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.39510 231.9
[M+Na]+ 525.37704 235.1
[M+NH4]+ 520.42164 249.6
[M+K]+ 541.35098 222.8
[M-H]- 501.38054 229.2
[M+Na-2H]- 523.36249 228.0
[M]+ 502.38727 232.3
[M]- 502.38837 232.3
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