CID 96780

956-71-8

Structural Information

Molecular Formula

C₁₅H₁₇NS

SMILES

CN(C)C1=CC=C(C=C1)CSC2=CC=CC=C2

InChI

InChI=1S/C15H17NS/c1-16(2)14-10-8-13(9-11-14)12-17-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3

InChIKey

GKZRKLAIOOGLFV-UHFFFAOYSA-N

Compound name

N,N-dimethyl-4-(phenylsulfanylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 243.10817 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]+	244.11545	154.2
[M+Na]+	266.09739	161.0
[M-H]-	242.10089	162.2
[M+NH4]+	261.14199	172.5
[M+K]+	282.07133	157.2
[M+H-H2O]+	226.10543	146.4
[M+HCOO]-	288.10637	174.6
[M+CH3COO]-	302.12202	198.2
[M+Na-2H]-	264.08284	157.7
[M]+	243.10762	156.7
[M]-	243.10872	156.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.