CID 827145

Benzenemethanamine, n,n-dimethyl-2-((3-methoxyphenyl)thio)-, hydrochloride

Structural Information

Molecular Formula

C₁₆H₁₉NOS

SMILES

CN(C)CC1=CC=CC=C1SC2=CC=CC(=C2)OC

InChI

InChI=1S/C16H19NOS/c1-17(2)12-13-7-4-5-10-16(13)19-15-9-6-8-14(11-15)18-3/h4-11H,12H2,1-3H3

InChIKey

ZKDJTQMXLPCOTF-UHFFFAOYSA-N

Compound name

1-[2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2
Patents: 273.11874 Da
Monoisotopic Mass: 3.8
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]+	274.126016	162.3
[M+Na]+	296.107958	169.5
[M-H]-	272.111464	170.5
[M+NH4]+	291.152563	179.7
[M+K]+	312.081898	165.9
[M+H-H2O]+	256.116000	154.3
[M+HCOO]-	318.116941	182.6
[M+CH3COO]-	332.132591	204.2
[M+Na-2H]-	294.093406	164.7
[M]+	273.11819142	167.0
[M]-	273.11928858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe