CID 13260558

1,4-dihydro-6-(4-((4-cyclohexylphenyl)sulfinyl)butoxy)-4,4-dimethyl-2h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C26H33NO4S
SMILES
CC1(C2=C(C=CC(=C2)OCCCCS(=O)C3=CC=C(C=C3)C4CCCCC4)NC(=O)O1)C
InChI
InChI=1S/C26H33NO4S/c1-26(2)23-18-21(12-15-24(23)27-25(28)31-26)30-16-6-7-17-32(29)22-13-10-20(11-14-22)19-8-4-3-5-9-19/h10-15,18-19H,3-9,16-17H2,1-2H3,(H,27,28)
InChIKey
WVUCICMWMJDLCT-UHFFFAOYSA-N
Compound name
6-[4-(4-cyclohexylphenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

455.21304 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.22032 208.3
[M+Na]+ 478.20226 220.4
[M+NH4]+ 473.24686 216.5
[M+K]+ 494.17620 208.8
[M-H]- 454.20576 214.6
[M+Na-2H]- 476.18771 214.8
[M]+ 455.21249 212.4
[M]- 455.21359 212.4
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

patents stripe