CID 218558

40798-77-4

Structural Information

Molecular Formula
C22H28N2O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(OC2C3=CC=CC=C3)CN4CCOCC4
InChI
InChI=1S/C22H28N2O4S/c1-18-7-9-21(10-8-18)29(25,26)24-12-11-20(17-23-13-15-27-16-14-23)28-22(24)19-5-3-2-4-6-19/h2-10,20,22H,11-17H2,1H3
InChIKey
DVDNCSRSYGBNTP-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-2-phenyl-1,3-oxazinane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.17697 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18425 198.6
[M+Na]+ 439.16619 202.1
[M-H]- 415.16969 208.1
[M+NH4]+ 434.21079 202.8
[M+K]+ 455.14013 199.2
[M+H-H2O]+ 399.17423 187.5
[M+HCOO]- 461.17517 205.0
[M+CH3COO]- 475.19082 205.6
[M+Na-2H]- 437.15164 199.0
[M]+ 416.17642 195.7
[M]- 416.17752 195.7
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.