CID 5312337

18-mercaptooctadecanoic acid

Structural Information

Molecular Formula

C₁₈H₃₆O₂S

SMILES

C(CCCCCCCCC(=O)O)CCCCCCCCS

InChI

InChI=1S/C18H36O2S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21/h21H,1-17H2,(H,19,20)

InChIKey

FTGROEQKMLQQEP-UHFFFAOYSA-N

Compound name

18-sulfanyloctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 316.2436 Da
Monoisotopic Mass: 6.3
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	183.4
[M+Na]+	339.23282	184.9
[M-H]-	315.23632	180.0
[M+NH4]+	334.27742	197.7
[M+K]+	355.20676	180.4
[M+H-H2O]+	299.24086	176.4
[M+HCOO]-	361.24180	195.9
[M+CH3COO]-	375.25745	208.1
[M+Na-2H]-	337.21827	179.3
[M]+	316.24305	190.8
[M]-	316.24415	190.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe