CID 218559

40798-80-9

Structural Information

Molecular Formula

C₂₄H₂₅NO₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(OC2C3=CC=CC=C3)COC4=CC=CC=C4

InChI

InChI=1S/C24H25NO4S/c1-19-12-14-23(15-13-19)30(26,27)25-17-16-22(18-28-21-10-6-3-7-11-21)29-24(25)20-8-4-2-5-9-20/h2-15,22,24H,16-18H2,1H3

InChIKey

NWMMRRIBASSXNU-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)sulfonyl-6-(phenoxymethyl)-2-phenyl-1,3-oxazinane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 423.15042 Da
Monoisotopic Mass: 4.8
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]+	424.157696	200.8
[M+Na]+	446.139638	206.2
[M-H]-	422.143144	211.8
[M+NH4]+	441.184243	207.5
[M+K]+	462.113578	201.6
[M+H-H2O]+	406.147680	189.8
[M+HCOO]-	468.148621	212.8
[M+CH3COO]-	482.164271	209.1
[M+Na-2H]-	444.125086	202.7
[M]+	423.14987142	201.5
[M]-	423.15096858	201.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.