CID 54711776

Schembl7388579

Structural Information

Molecular Formula
C19H14O3S2
SMILES
C1C2=C(C3=CC=CC=C3S1)OC(=O)C(=C2O)SCC4=CC=CC=C4
InChI
InChI=1S/C19H14O3S2/c20-16-14-11-23-15-9-5-4-8-13(15)17(14)22-19(21)18(16)24-10-12-6-2-1-3-7-12/h1-9,20H,10-11H2
InChIKey
KIUVVPXZFGRADC-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-5H-thiochromeno[4,3-b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

354.03842 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04570 173.2
[M+Na]+ 377.02764 182.9
[M-H]- 353.03114 180.6
[M+NH4]+ 372.07224 187.1
[M+K]+ 393.00158 176.9
[M+H-H2O]+ 337.03568 166.4
[M+HCOO]- 399.03662 182.6
[M+CH3COO]- 413.05227 183.9
[M+Na-2H]- 375.01309 178.5
[M]+ 354.03787 177.3
[M]- 354.03897 177.3
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

patents stripe