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 230.4
[M+Na]+ 525.37704 227.2
[M-H]- 501.38054 224.5
[M+NH4]+ 520.42164 242.3
[M+K]+ 541.35098 218.9
[M+H-H2O]+ 485.38508 221.6
[M+HCOO]- 547.38602 252.3
[M+CH3COO]- 561.40167 243.8
[M+Na-2H]- 523.36249 221.1
[M]+ 502.38727 241.7
[M]- 502.38837 241.7
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