CID 3042254

Crl 40134

Structural Information

Molecular Formula

C₁₄H₂₁NO₂S

SMILES

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

InChI

InChI=1S/C14H21NO2S/c1-12-4-3-5-14(13(12)2)18(16)11-8-15-6-9-17-10-7-15/h3-5H,6-11H2,1-2H3

InChIKey

ZSLLJBDFYRLDMN-UHFFFAOYSA-N

Compound name

4-[2-(2,3-dimethylphenyl)sulfinylethyl]morpholine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 267.1293 Da
Monoisotopic Mass: 1.4
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]+	268.13658	160.5
[M+Na]+	290.11852	166.2
[M-H]-	266.12202	165.9
[M+NH4]+	285.16312	174.9
[M+K]+	306.09246	163.9
[M+H-H2O]+	250.12656	152.7
[M+HCOO]-	312.12750	173.1
[M+CH3COO]-	326.14315	195.8
[M+Na-2H]-	288.10397	160.9
[M]+	267.12875	161.0
[M]-	267.12985	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe