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: 3
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]+	254.120926	156.2
[M+Na]+	276.102868	161.5
[M-H]-	252.106374	161.4
[M+NH4]+	271.147473	170.8
[M+K]+	292.076808	159.4
[M+H-H2O]+	236.110910	148.4
[M+HCOO]-	298.111851	169.2
[M+CH3COO]-	312.127501	191.7
[M+Na-2H]-	274.088316	157.8
[M]+	253.11310142	155.9
[M]-	253.11419858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe