CID 54690961

4-hydroxy-3-(2-isopropylphenyl)sulfanyl-6-[4-(morpholinomethoxy)phenyl]pyran-2-one

Structural Information

Molecular Formula
C25H27NO5S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCN4CCOCC4)O
InChI
InChI=1S/C25H27NO5S/c1-17(2)20-5-3-4-6-23(20)32-24-21(27)15-22(31-25(24)28)18-7-9-19(10-8-18)30-16-26-11-13-29-14-12-26/h3-10,15,17,27H,11-14,16H2,1-2H3
InChIKey
YBCQHWYUNIJFDY-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[4-(morpholin-4-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.16098 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.16826 209.2
[M+Na]+ 476.15020 214.4
[M-H]- 452.15370 220.0
[M+NH4]+ 471.19480 213.0
[M+K]+ 492.12414 211.3
[M+H-H2O]+ 436.15824 198.1
[M+HCOO]- 498.15918 219.0
[M+CH3COO]- 512.17483 216.7
[M+Na-2H]- 474.13565 207.5
[M]+ 453.16043 212.0
[M]- 453.16153 212.0
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.