CID 170546

41622-39-3

Structural Information

Molecular Formula

C₁₉H₃₈O₂S

SMILES

CCCCCCCCCCCCCCCCSCCC(=O)O

InChI

InChI=1S/C19H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19(20)21/h2-18H2,1H3,(H,20,21)

InChIKey

UZRGHARRXDESET-UHFFFAOYSA-N

Compound name

3-hexadecylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 330.25925 Da
Monoisotopic Mass: 8.1
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]+	331.26653	187.6
[M+Na]+	353.24847	188.8
[M-H]-	329.25197	184.1
[M+NH4]+	348.29307	201.4
[M+K]+	369.22241	183.9
[M+H-H2O]+	313.25651	180.4
[M+HCOO]-	375.25745	199.8
[M+CH3COO]-	389.27310	211.0
[M+Na-2H]-	351.23392	183.1
[M]+	330.25870	195.4
[M]-	330.25980	195.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe