CID 80796

Dodecyl 3-mercaptopropionate

Structural Information

Molecular Formula

C₁₅H₃₀O₂S

SMILES

CCCCCCCCCCCCOC(=O)CCS

InChI

InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-15(16)12-14-18/h18H,2-14H2,1H3

InChIKey

ARNIBHATWCFIIK-UHFFFAOYSA-N

Compound name

dodecyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 430
Patents: 274.19666 Da
Monoisotopic Mass: 5.8
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]+	275.20394	170.5
[M+Na]+	297.18588	174.0
[M-H]-	273.18938	169.3
[M+NH4]+	292.23048	187.5
[M+K]+	313.15982	171.1
[M+H-H2O]+	257.19392	163.9
[M+HCOO]-	319.19486	185.6
[M+CH3COO]-	333.21051	201.2
[M+Na-2H]-	295.17133	168.4
[M]+	274.19611	178.7
[M]-	274.19721	178.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe