CID 89794

Einecs 245-160-4

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

18
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 172.1
[M+Na]+ 313.14440 175.3
[M-H]- 289.14790 171.3
[M+NH4]+ 308.18900 188.0
[M+K]+ 329.11834 174.5
[M+H-H2O]+ 273.15244 165.7
[M+HCOO]- 335.15338 185.1
[M+CH3COO]- 349.16903 203.0
[M+Na-2H]- 311.12985 167.4
[M]+ 290.15463 180.2
[M]- 290.15573 180.2
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