CID 86648

3-dodecylthio-1,2-propanediol

Structural Information

Molecular Formula

C₁₅H₃₂O₂S

SMILES

CCCCCCCCCCCCSCC(CO)O

InChI

InChI=1S/C15H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15-17H,2-14H2,1H3

InChIKey

QIPYUDGFTOQZHX-UHFFFAOYSA-N

Compound name

3-dodecylsulfanylpropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 276.2123 Da
Monoisotopic Mass: 5.2
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]+	277.21958	171.8
[M+Na]+	299.20152	173.9
[M-H]-	275.20502	167.5
[M+NH4]+	294.24612	187.1
[M+K]+	315.17546	169.8
[M+H-H2O]+	259.20956	165.5
[M+HCOO]-	321.21050	183.6
[M+CH3COO]-	335.22615	197.4
[M+Na-2H]-	297.18697	168.7
[M]+	276.21175	176.9
[M]-	276.21285	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe