CID 3080277

Benzeneethanamine, n,alpha-dimethyl-2-(phenylsulfinyl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula

C₁₆H₁₉NOS

SMILES

CC(CC1=CC=CC=C1S(=O)C2=CC=CC=C2)NC

InChI

InChI=1S/C16H19NOS/c1-13(17-2)12-14-8-6-7-11-16(14)19(18)15-9-4-3-5-10-15/h3-11,13,17H,12H2,1-2H3

InChIKey

MVVJBVUAMOKNSD-UHFFFAOYSA-N

Compound name

1-[2-(benzenesulfinyl)phenyl]-N-methylpropan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 273.11874 Da
Monoisotopic Mass: 3.0
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	168.0
[M-H]-	272.111464	168.7
[M+NH4]+	291.152563	178.5
[M+K]+	312.081898	163.5
[M+H-H2O]+	256.116000	154.6
[M+HCOO]-	318.116941	180.2
[M+CH3COO]-	332.132591	200.7
[M+Na-2H]-	294.093406	163.9
[M]+	273.11819142	163.5
[M]-	273.11928858	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe