CID 109990

2-mercaptoethyl palmitate

Structural Information

Molecular Formula

C₁₈H₃₆O₂S

SMILES

CCCCCCCCCCCCCCCC(=O)OCCS

InChI

InChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(19)20-16-17-21/h21H,2-17H2,1H3

InChIKey

JNHUZSVMIPOGQO-UHFFFAOYSA-N

Compound name

2-sulfanylethyl hexadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 316.2436 Da
Monoisotopic Mass: 7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.25088	183.6
[M+Na]+	339.23282	185.7
[M-H]-	315.23632	181.8
[M+NH4]+	334.27742	198.8
[M+K]+	355.20676	182.1
[M+H-H2O]+	299.24086	176.4
[M+HCOO]-	361.24180	197.7
[M+CH3COO]-	375.25745	210.1
[M+Na-2H]-	337.21827	179.9
[M]+	316.24305	192.9
[M]-	316.24415	192.9

Literature stripe

literature stripe

Patent stripe

patents stripe