CID 215589

2-(4-morpholinyl)ethyl ((4-methylphenyl)thio)acetate hydrochloride

Structural Information

Molecular Formula

C₁₅H₂₁NO₃S

SMILES

CC1=CC=C(C=C1)SCC(=O)OCCN2CCOCC2

InChI

InChI=1S/C15H21NO3S/c1-13-2-4-14(5-3-13)20-12-15(17)19-11-8-16-6-9-18-10-7-16/h2-5H,6-12H2,1H3

InChIKey

OPRSFFDCKIDYTK-UHFFFAOYSA-N

Compound name

2-morpholin-4-ylethyl 2-(4-methylphenyl)sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.1242 Da
Monoisotopic Mass: 2.4
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]+	296.131476	168.2
[M+Na]+	318.113418	172.4
[M-H]-	294.116924	172.9
[M+NH4]+	313.158023	181.0
[M+K]+	334.087358	170.4
[M+H-H2O]+	278.121460	159.8
[M+HCOO]-	340.122401	180.7
[M+CH3COO]-	354.138051	199.0
[M+Na-2H]-	316.098866	168.9
[M]+	295.12365142	169.9
[M]-	295.12474858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.