CID 54690954

4-hydroxy-3-(2-isopropylphenyl)sulfanyl-6-(4-phenoxyphenyl)pyran-2-one

Structural Information

Molecular Formula
C26H22O4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OC4=CC=CC=C4)O
InChI
InChI=1S/C26H22O4S/c1-17(2)21-10-6-7-11-24(21)31-25-22(27)16-23(30-26(25)28)18-12-14-20(15-13-18)29-19-8-4-3-5-9-19/h3-17,27H,1-2H3
InChIKey
OKEFPEAFBCSEQY-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.12387 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13115 204.0
[M+Na]+ 453.11309 211.8
[M-H]- 429.11659 216.5
[M+NH4]+ 448.15769 211.7
[M+K]+ 469.08703 206.6
[M+H-H2O]+ 413.12113 193.5
[M+HCOO]- 475.12207 219.5
[M+CH3COO]- 489.13772 213.4
[M+Na-2H]- 451.09854 203.8
[M]+ 430.12332 208.8
[M]- 430.12442 208.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.