CID 54711769

3-benzylsulfanyl-4,8-dihydroxy-5h-indeno[1,2-b]pyran-2-one

Structural Information

Molecular Formula
C19H14O4S
SMILES
C1C2=C(C=C(C=C2)O)C3=C1C(=C(C(=O)O3)SCC4=CC=CC=C4)O
InChI
InChI=1S/C19H14O4S/c20-13-7-6-12-8-15-16(21)18(19(22)23-17(15)14(12)9-13)24-10-11-4-2-1-3-5-11/h1-7,9,20-21H,8,10H2
InChIKey
JVWDDAAYECBSJT-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4,8-dihydroxy-5H-indeno[1,2-b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.06128 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06856 174.3
[M+Na]+ 361.05050 185.4
[M-H]- 337.05400 182.3
[M+NH4]+ 356.09510 190.3
[M+K]+ 377.02444 180.2
[M+H-H2O]+ 321.05854 168.6
[M+HCOO]- 383.05948 189.7
[M+CH3COO]- 397.07513 186.3
[M+Na-2H]- 359.03595 177.6
[M]+ 338.06073 180.2
[M]- 338.06183 180.2
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.