CID 46218697

1228321-02-5

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

C1CSCCC1C2=C(C=C(C=C2)O)O

InChI

InChI=1S/C11H14O2S/c12-9-1-2-10(11(13)7-9)8-3-5-14-6-4-8/h1-2,7-8,12-13H,3-6H2

InChIKey

OLWFCALCIRMVMM-UHFFFAOYSA-N

Compound name

4-(thian-4-yl)benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 210.07146 Da
Monoisotopic Mass: 2.4
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]+	211.07874	143.7
[M+Na]+	233.06068	149.6
[M-H]-	209.06418	147.4
[M+NH4]+	228.10528	161.6
[M+K]+	249.03462	145.4
[M+H-H2O]+	193.06872	137.9
[M+HCOO]-	255.06966	157.1
[M+CH3COO]-	269.08531	179.0
[M+Na-2H]-	231.04613	145.3
[M]+	210.07091	139.8
[M]-	210.07201	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe