CID 87686

18508-61-7

Structural Information

Molecular Formula

C₁₆H₁₈O₂S

SMILES

CC1=CC(=C(C(=C1)SC2=CC(=CC(=C2O)C)C)O)C

InChI

InChI=1S/C16H18O2S/c1-9-5-11(3)15(17)13(7-9)19-14-8-10(2)6-12(4)16(14)18/h5-8,17-18H,1-4H3

InChIKey

UNYRULLBEFEDBF-UHFFFAOYSA-N

Compound name

2-(2-hydroxy-3,5-dimethylphenyl)sulfanyl-4,6-dimethylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 208
Patents: 274.10275 Da
Monoisotopic Mass: 4.7
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]+	275.11003	160.0
[M+Na]+	297.09197	170.2
[M-H]-	273.09547	165.5
[M+NH4]+	292.13657	176.7
[M+K]+	313.06591	164.5
[M+H-H2O]+	257.10001	153.9
[M+HCOO]-	319.10095	175.8
[M+CH3COO]-	333.11660	197.9
[M+Na-2H]-	295.07742	159.2
[M]+	274.10220	163.6
[M]-	274.10330	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe