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]+ 339.068556 173.2
[M+Na]+ 361.050498 183.0
[M-H]- 337.054004 182.2
[M+NH4]+ 356.095103 186.1
[M+K]+ 377.024438 179.8
[M+H-H2O]+ 321.058540 165.4
[M+HCOO]- 383.059481 187.0
[M+CH3COO]- 397.075131 184.7
[M+Na-2H]- 359.035946 179.8
[M]+ 338.06073142 178.3
[M]- 338.06182858 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.