CID 474231

2,11-bis(acetylsulfanyl)undecyl acetate

Structural Information

Molecular Formula
C17H30O4S2
SMILES
CC(=O)OCC(CCCCCCCCCSC(=O)C)SC(=O)C
InChI
InChI=1S/C17H30O4S2/c1-14(18)21-13-17(23-16(3)20)11-9-7-5-4-6-8-10-12-22-15(2)19/h17H,4-13H2,1-3H3
InChIKey
QHOJCBQRLBLXPW-UHFFFAOYSA-N
Compound name
2,11-bis(acetylsulfanyl)undecyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.15854 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.16582 188.4
[M+Na]+ 385.14776 189.9
[M-H]- 361.15126 186.3
[M+NH4]+ 380.19236 201.1
[M+K]+ 401.12170 186.1
[M+H-H2O]+ 345.15580 181.1
[M+HCOO]- 407.15674 194.5
[M+CH3COO]- 421.17239 214.3
[M+Na-2H]- 383.13321 181.0
[M]+ 362.15799 197.1
[M]- 362.15909 197.1
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

No patent data available for this compound.