CID 54711774

3-benzylsulfanyl-4-hydroxy-5h-pyrano[3,2-c]chromen-2-one

Structural Information

Molecular Formula
C19H14O4S
SMILES
C1C2=C(C3=CC=CC=C3O1)OC(=O)C(=C2O)SCC4=CC=CC=C4
InChI
InChI=1S/C19H14O4S/c20-16-14-10-22-15-9-5-4-8-13(15)17(14)23-19(21)18(16)24-11-12-6-2-1-3-7-12/h1-9,20H,10-11H2
InChIKey
FCAHPEZNIIEQCV-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-5H-pyrano[3,2-c]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.06128 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06856 173.2
[M+Na]+ 361.05050 183.0
[M-H]- 337.05400 182.2
[M+NH4]+ 356.09510 186.1
[M+K]+ 377.02444 179.8
[M+H-H2O]+ 321.05854 165.4
[M+HCOO]- 383.05948 187.0
[M+CH3COO]- 397.07513 184.7
[M+Na-2H]- 359.03595 179.8
[M]+ 338.06073 178.3
[M]- 338.06183 178.3
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

No patent data available for this compound.