CID 54681490

Schembl6962447

Structural Information

Molecular Formula
C27H18O3S
SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC(=C(C(=O)O3)SC4=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C27H18O3S/c28-24-17-25(22-12-6-11-20(15-22)18-7-2-1-3-8-18)30-27(29)26(24)31-23-14-13-19-9-4-5-10-21(19)16-23/h1-17,28H
InChIKey
VODLQPORJLJQHS-UHFFFAOYSA-N
Compound name
4-hydroxy-3-naphthalen-2-ylsulfanyl-6-(3-phenylphenyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

422.09766 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10494 201.4
[M+Na]+ 445.08688 210.8
[M-H]- 421.09038 214.6
[M+NH4]+ 440.13148 210.3
[M+K]+ 461.06082 203.9
[M+H-H2O]+ 405.09492 190.8
[M+HCOO]- 467.09586 217.0
[M+CH3COO]- 481.11151 211.1
[M+Na-2H]- 443.07233 204.6
[M]+ 422.09711 204.3
[M]- 422.09821 204.3
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