CID 54714077

Schembl6960907

Structural Information

Molecular Formula
C21H20O5S
SMILES
C1=CC=C(C=C1)CCSC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCCO)O
InChI
InChI=1S/C21H20O5S/c22-11-12-25-17-8-6-16(7-9-17)19-14-18(23)20(21(24)26-19)27-13-10-15-4-2-1-3-5-15/h1-9,14,22-23H,10-13H2
InChIKey
XVUQUYDAICOATD-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethylsulfanyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

384.10315 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.11043 188.9
[M+Na]+ 407.09237 196.4
[M-H]- 383.09587 197.0
[M+NH4]+ 402.13697 198.2
[M+K]+ 423.06631 191.4
[M+H-H2O]+ 367.10041 179.8
[M+HCOO]- 429.10135 204.7
[M+CH3COO]- 443.11700 212.3
[M+Na-2H]- 405.07782 190.5
[M]+ 384.10260 194.7
[M]- 384.10370 194.7
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