CID 71023

4-(phenylthio)benzaldehyde

Structural Information

Molecular Formula

C₁₃H₁₀OS

SMILES

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

InChI

InChI=1S/C13H10OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H

InChIKey

VDNBWBPUFMZCEW-UHFFFAOYSA-N

Compound name

4-phenylsulfanylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 361
Patents: 214.04524 Da
Monoisotopic Mass: 3.5
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]+	215.05252	143.9
[M+Na]+	237.03446	152.7
[M-H]-	213.03796	151.1
[M+NH4]+	232.07906	163.1
[M+K]+	253.00840	148.0
[M+H-H2O]+	197.04250	137.2
[M+HCOO]-	259.04344	164.0
[M+CH3COO]-	273.05909	185.2
[M+Na-2H]-	235.01991	148.7
[M]+	214.04469	146.0
[M]-	214.04579	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe