CID 474238

2,3-disulfanylpropyl hexadecanoate

Structural Information

Molecular Formula
C19H38O2S2
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(CS)S
InChI
InChI=1S/C19H38O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)21-16-18(23)17-22/h18,22-23H,2-17H2,1H3
InChIKey
MANRCJLKQBSRFM-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.23132 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.23860 190.7
[M+Na]+ 385.22054 191.7
[M-H]- 361.22404 188.3
[M+NH4]+ 380.26514 203.9
[M+K]+ 401.19448 186.7
[M+H-H2O]+ 345.22858 183.0
[M+HCOO]- 407.22952 197.5
[M+CH3COO]- 421.24517 217.8
[M+Na-2H]- 383.20599 183.9
[M]+ 362.23077 200.1
[M]- 362.23187 200.1
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.