CID 71310930

185839-47-8

Structural Information

Molecular Formula

C₁₇H₂₈O₂S

SMILES

C1=CC(=C(C=C1O)CCCCCCCCCCCS)O

InChI

InChI=1S/C17H28O2S/c18-16-11-12-17(19)15(14-16)10-8-6-4-2-1-3-5-7-9-13-20/h11-12,14,18-20H,1-10,13H2

InChIKey

DYYJRXGKNZGOIX-UHFFFAOYSA-N

Compound name

2-(11-sulfanylundecyl)benzene-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 296.181 Da
Monoisotopic Mass: 6.3
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]+	297.18828	171.8
[M+Na]+	319.17022	176.6
[M-H]-	295.17372	171.7
[M+NH4]+	314.21482	186.8
[M+K]+	335.14416	170.9
[M+H-H2O]+	279.17826	165.1
[M+HCOO]-	341.17920	185.8
[M+CH3COO]-	355.19485	200.2
[M+Na-2H]-	317.15567	170.4
[M]+	296.18045	176.6
[M]-	296.18155	176.6

Literature stripe

literature stripe

Patent stripe

patents stripe