CID 54711770

Schembl7388190

Structural Information

Molecular Formula
C20H16O3S
SMILES
C1CC2=C(C3=CC=CC=C31)OC(=O)C(=C2O)SCC4=CC=CC=C4
InChI
InChI=1S/C20H16O3S/c21-17-16-11-10-14-8-4-5-9-15(14)18(16)23-20(22)19(17)24-12-13-6-2-1-3-7-13/h1-9,21H,10-12H2
InChIKey
MVJOSTGEFJOPRL-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-5,6-dihydrobenzo[h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.082 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08928 173.8
[M+Na]+ 359.07122 183.1
[M-H]- 335.07472 181.8
[M+NH4]+ 354.11582 188.1
[M+K]+ 375.04516 177.9
[M+H-H2O]+ 319.07926 165.9
[M+HCOO]- 381.08020 187.8
[M+CH3COO]- 395.09585 184.9
[M+Na-2H]- 357.05667 179.3
[M]+ 336.08145 177.2
[M]- 336.08255 177.2
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

patents stripe