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]+ 353.084206 177.1
[M+Na]+ 375.066148 186.5
[M-H]- 351.069654 184.0
[M+NH4]+ 370.110753 190.2
[M+K]+ 391.040088 181.2
[M+H-H2O]+ 335.074190 169.5
[M+HCOO]- 397.075131 189.7
[M+CH3COO]- 411.090781 187.7
[M+Na-2H]- 373.051596 181.9
[M]+ 352.07638142 180.7
[M]- 352.07747858 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