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]+ 339.068556 174.3
[M+Na]+ 361.050498 185.4
[M-H]- 337.054004 182.3
[M+NH4]+ 356.095103 190.3
[M+K]+ 377.024438 180.2
[M+H-H2O]+ 321.058540 168.6
[M+HCOO]- 383.059481 189.7
[M+CH3COO]- 397.075131 186.3
[M+Na-2H]- 359.035946 177.6
[M]+ 338.06073142 180.2
[M]- 338.06182858 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.