CID 3045428

Anisole, p-(1-(phenylthio)ethyl)-

Structural Information

Molecular Formula

C₁₅H₁₆OS

SMILES

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

InChI

InChI=1S/C15H16OS/c1-12(17-15-6-4-3-5-7-15)13-8-10-14(16-2)11-9-13/h3-12H,1-2H3

InChIKey

JGRFRCLDUNTABF-UHFFFAOYSA-N

Compound name

1-methoxy-4-(1-phenylsulfanylethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.0922 Da
Monoisotopic Mass: 4.3
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]+	245.09948	154.0
[M+Na]+	267.08142	161.2
[M-H]-	243.08492	160.8
[M+NH4]+	262.12602	172.0
[M+K]+	283.05536	157.2
[M+H-H2O]+	227.08946	146.8
[M+HCOO]-	289.09040	172.2
[M+CH3COO]-	303.10605	192.8
[M+Na-2H]-	265.06687	156.7
[M]+	244.09165	156.9
[M]-	244.09275	156.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.