CID 54681198

Schembl6965044

Structural Information

Molecular Formula
C20H16O3S
SMILES
C1=CC=C(C=C1)/C=C/CSC2=C(C=C(OC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C20H16O3S/c21-17-14-18(16-11-5-2-6-12-16)23-20(22)19(17)24-13-7-10-15-8-3-1-4-9-15/h1-12,14,21H,13H2/b10-7+
InChIKey
UPLOELCQULHWRJ-JXMROGBWSA-N
Compound name
4-hydroxy-6-phenyl-3-[(E)-3-phenylprop-2-enyl]sulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

336.082 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08928 177.7
[M+Na]+ 359.07122 186.3
[M-H]- 335.07472 187.1
[M+NH4]+ 354.11582 189.7
[M+K]+ 375.04516 180.3
[M+H-H2O]+ 319.07926 169.1
[M+HCOO]- 381.08020 195.2
[M+CH3COO]- 395.09585 188.8
[M+Na-2H]- 357.05667 180.4
[M]+ 336.08145 180.9
[M]- 336.08255 180.9
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