CID 479450

Benzyl 3-sulfinylundecanoate

Structural Information

Molecular Formula
C17H26O3S
SMILES
CCCCCCCCS(=O)CC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C17H26O3S/c1-2-3-4-5-6-10-13-21(19)15-17(18)20-14-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3
InChIKey
BIYGBBXCWDVMQE-UHFFFAOYSA-N
Compound name
benzyl 2-octylsulfinylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

310.16028 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16756 175.9
[M+Na]+ 333.14950 179.7
[M-H]- 309.15300 178.1
[M+NH4]+ 328.19410 190.8
[M+K]+ 349.12344 176.1
[M+H-H2O]+ 293.15754 168.3
[M+HCOO]- 355.15848 191.5
[M+CH3COO]- 369.17413 204.4
[M+Na-2H]- 331.13495 174.4
[M]+ 310.15973 182.4
[M]- 310.16083 182.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe