CID 80593

6317-56-2

Structural Information

Molecular Formula

C₁₃H₁₂OS

SMILES

C1=CC=C(C=C1)SC2=CC=C(C=C2)CO

InChI

InChI=1S/C13H12OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9,14H,10H2

InChIKey

PGOAWMRWDZJQTB-UHFFFAOYSA-N

Compound name

(4-phenylsulfanylphenyl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 216.06088 Da
Monoisotopic Mass: 3.1
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]+	217.06816	144.7
[M+Na]+	239.05010	152.8
[M-H]-	215.05360	150.5
[M+NH4]+	234.09470	163.2
[M+K]+	255.02404	147.8
[M+H-H2O]+	199.05814	138.3
[M+HCOO]-	261.05908	163.2
[M+CH3COO]-	275.07473	157.6
[M+Na-2H]-	237.03555	149.2
[M]+	216.06033	145.7
[M]-	216.06143	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe