CID 3080300

127906-00-7

Structural Information

Molecular Formula

C₁₄H₁₅NOS

SMILES

COC1=CC=C(C=C1)SC2=CC=CC=C2CN

InChI

InChI=1S/C14H15NOS/c1-16-12-6-8-13(9-7-12)17-14-5-3-2-4-11(14)10-15/h2-9H,10,15H2,1H3

InChIKey

WETJRTARNMHRQA-UHFFFAOYSA-N

Compound name

[2-(4-methoxyphenyl)sulfanylphenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 245.08743 Da
Monoisotopic Mass: 2.8
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]+	246.09471	153.4
[M+Na]+	268.07665	161.3
[M-H]-	244.08015	159.9
[M+NH4]+	263.12125	171.0
[M+K]+	284.05059	156.4
[M+H-H2O]+	228.08469	146.1
[M+HCOO]-	290.08563	173.2
[M+CH3COO]-	304.10128	194.2
[M+Na-2H]-	266.06210	156.5
[M]+	245.08688	155.2
[M]-	245.08798	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe