CID 3042252

Crl 40132

Structural Information

Molecular Formula

C₁₃H₁₉NO₂S

SMILES

CC1=CC(=CC=C1)S(=O)CCN2CCOCC2

InChI

InChI=1S/C13H19NO2S/c1-12-3-2-4-13(11-12)17(15)10-7-14-5-8-16-9-6-14/h2-4,11H,5-10H2,1H3

InChIKey

PYXOITJWDYGIAC-UHFFFAOYSA-N

Compound name

4-[2-(3-methylphenyl)sulfinylethyl]morpholine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 253.11365 Da
Monoisotopic Mass: 1.0
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]+	254.12093	156.1
[M+Na]+	276.10287	168.2
[M+NH4]+	271.14747	164.6
[M+K]+	292.07681	159.8
[M-H]-	252.10637	160.9
[M+Na-2H]-	274.08832	162.1
[M]+	253.11310	159.6
[M]-	253.11420	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe