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

5
Patents

502.38782 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.395096 230.4
[M+Na]+ 525.377038 227.2
[M-H]- 501.380544 224.5
[M+NH4]+ 520.421643 242.3
[M+K]+ 541.350978 218.9
[M+H-H2O]+ 485.385080 221.6
[M+HCOO]- 547.386021 252.3
[M+CH3COO]- 561.401671 243.8
[M+Na-2H]- 523.362486 221.1
[M]+ 502.38727142 241.7
[M]- 502.38836858 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