CID 3024791

1-(decylsulfanyl)propan-2-ol

Structural Information

Molecular Formula

C₁₃H₂₈OS

SMILES

CCCCCCCCCCSCC(C)O

InChI

InChI=1S/C13H28OS/c1-3-4-5-6-7-8-9-10-11-15-12-13(2)14/h13-14H,3-12H2,1-2H3

InChIKey

JNQKSQLFNIKFMH-UHFFFAOYSA-N

Compound name

1-decylsulfanylpropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 232.18608 Da
Monoisotopic Mass: 5.1
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]+	233.19336	159.7
[M+Na]+	255.17530	163.3
[M-H]-	231.17880	157.4
[M+NH4]+	250.21990	177.7
[M+K]+	271.14924	160.1
[M+H-H2O]+	215.18334	153.8
[M+HCOO]-	277.18428	173.4
[M+CH3COO]-	291.19993	192.2
[M+Na-2H]-	253.16075	158.0
[M]+	232.18553	164.5
[M]-	232.18663	164.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe