CID 2760414

4-phenylbenzene-1-thiol

Structural Information

Molecular Formula

C₁₂H₁₀S

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)S

InChI

InChI=1S/C12H10S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H

InChIKey

KRVHFFQFZQSNLB-UHFFFAOYSA-N

Compound name

4-phenylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1104
Patents: 186.05032 Da
Monoisotopic Mass: 4.1
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]+	187.05760	136.0
[M+Na]+	209.03954	145.1
[M-H]-	185.04304	143.5
[M+NH4]+	204.08414	156.6
[M+K]+	225.01348	140.9
[M+H-H2O]+	169.04758	129.8
[M+HCOO]-	231.04852	156.2
[M+CH3COO]-	245.06417	150.2
[M+Na-2H]-	207.02499	141.4
[M]+	186.04977	137.1
[M]-	186.05087	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe