CID 89794

Diisobutyl 3,3'-thiodipropionate

Structural Information

Molecular Formula
C14H26O4S
SMILES
CC(C)COC(=O)CCSCCC(=O)OCC(C)C
InChI
InChI=1S/C14H26O4S/c1-11(2)9-17-13(15)5-7-19-8-6-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKey
IVXXVLUDEOIOKF-UHFFFAOYSA-N
Compound name
2-methylpropyl 3-[3-(2-methylpropoxy)-3-oxopropyl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

290.15518 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.16246 171.3
[M+Na]+ 313.14440 177.3
[M+NH4]+ 308.18900 176.3
[M+K]+ 329.11834 171.8
[M-H]- 289.14790 168.3
[M+Na-2H]- 311.12985 170.2
[M]+ 290.15463 171.3
[M]- 290.15573 171.3
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