CID 77958

Dodecanoic acid, thiodi-2,1-ethanediyl ester

Structural Information

Molecular Formula
C28H54O4S
SMILES
CCCCCCCCCCCC(=O)OCCSCCOC(=O)CCCCCCCCCCC
InChI
InChI=1S/C28H54O4S/c1-3-5-7-9-11-13-15-17-19-21-27(29)31-23-25-33-26-24-32-28(30)22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKey
WPBODUUNDQPEQB-UHFFFAOYSA-N
Compound name
2-(2-dodecanoyloxyethylsulfanyl)ethyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

486.37427 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.38155 231.6
[M+Na]+ 509.36349 245.8
[M-H]- 485.36699 224.5
[M+NH4]+ 504.40809 242.0
[M+K]+ 525.33743 224.0
[M+H-H2O]+ 469.37153 222.4
[M+HCOO]- 531.37247 248.2
[M+CH3COO]- 545.38812 241.8
[M+Na-2H]- 507.34894 222.5
[M]+ 486.37372 243.3
[M]- 486.37482 243.3
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