CID 54681401

Schembl6957097

Structural Information

Molecular Formula
C25H20O4S
SMILES
C1=CC=C(C=C1)CCSC2=C(C=C(OC2=O)C3=CC=C(C=C3)OC4=CC=CC=C4)O
InChI
InChI=1S/C25H20O4S/c26-22-17-23(19-11-13-21(14-12-19)28-20-9-5-2-6-10-20)29-25(27)24(22)30-16-15-18-7-3-1-4-8-18/h1-14,17,26H,15-16H2
InChIKey
UNJBAMMFCYVYFS-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(4-phenoxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

416.10822 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11550 199.6
[M+Na]+ 439.09744 207.4
[M-H]- 415.10094 211.8
[M+NH4]+ 434.14204 207.7
[M+K]+ 455.07138 201.7
[M+H-H2O]+ 399.10548 189.1
[M+HCOO]- 461.10642 216.5
[M+CH3COO]- 475.12207 209.2
[M+Na-2H]- 437.08289 201.6
[M]+ 416.10767 204.1
[M]- 416.10877 204.1
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