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 209.3
[M+Na]+ 478.20226 212.2
[M-H]- 454.20576 215.5
[M+NH4]+ 473.24686 217.2
[M+K]+ 494.17620 207.5
[M+H-H2O]+ 438.21030 199.1
[M+HCOO]- 500.21124 215.1
[M+CH3COO]- 514.22689 215.2
[M+Na-2H]- 476.18771 207.8
[M]+ 455.21249 208.6
[M]- 455.21359 208.6
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