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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.15770 200.8
[M+Na]+ 446.13964 206.2
[M-H]- 422.14314 211.8
[M+NH4]+ 441.18424 207.5
[M+K]+ 462.11358 201.6
[M+H-H2O]+ 406.14768 189.8
[M+HCOO]- 468.14862 212.8
[M+CH3COO]- 482.16427 209.1
[M+Na-2H]- 444.12509 202.7
[M]+ 423.14987 201.5
[M]- 423.15097 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.