CID 54711772

Schembl7386631

Structural Information

Molecular Formula
C20H16O4S
SMILES
C1CC2=C(C3=C1C=C(C=C3)O)OC(=O)C(=C2O)SCC4=CC=CC=C4
InChI
InChI=1S/C20H16O4S/c21-14-7-9-15-13(10-14)6-8-16-17(22)19(20(23)24-18(15)16)25-11-12-4-2-1-3-5-12/h1-5,7,9-10,21-22H,6,8,11H2
InChIKey
DOEKONUQLLQCCK-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4,8-dihydroxy-5,6-dihydrobenzo[h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

352.07693 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08421 177.1
[M+Na]+ 375.06615 186.5
[M-H]- 351.06965 184.0
[M+NH4]+ 370.11075 190.2
[M+K]+ 391.04009 181.2
[M+H-H2O]+ 335.07419 169.5
[M+HCOO]- 397.07513 189.7
[M+CH3COO]- 411.09078 187.7
[M+Na-2H]- 373.05160 181.9
[M]+ 352.07638 180.7
[M]- 352.07748 180.7
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