CID 16218183

912617-71-1

Structural Information

Molecular Formula

C₁₃H₂₀O₂S

SMILES

C1=CC(=CC=C1CO)OCCCCCCS

InChI

InChI=1S/C13H20O2S/c14-11-12-5-7-13(8-6-12)15-9-3-1-2-4-10-16/h5-8,14,16H,1-4,9-11H2

InChIKey

HHHRERFRNRFXOV-UHFFFAOYSA-N

Compound name

[4-(6-sulfanylhexoxy)phenyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 186
Patents: 240.11841 Da
Monoisotopic Mass: 2.7
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]+	241.12569	154.6
[M+Na]+	263.10763	160.8
[M-H]-	239.11113	156.4
[M+NH4]+	258.15223	172.4
[M+K]+	279.08157	157.0
[M+H-H2O]+	223.11567	148.3
[M+HCOO]-	285.11661	171.6
[M+CH3COO]-	299.13226	189.7
[M+Na-2H]-	261.09308	156.3
[M]+	240.11786	159.5
[M]-	240.11896	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe