CID 464336

Chembl292120

Structural Information

Molecular Formula
C19H14O5S
SMILES
CC(=O)OC1=C(C=C2C(=C1)C(=O)C=C(S2)C3=CC=CC=C3)OC(=O)C
InChI
InChI=1S/C19H14O5S/c1-11(20)23-16-8-14-15(22)9-18(13-6-4-3-5-7-13)25-19(14)10-17(16)24-12(2)21/h3-10H,1-2H3
InChIKey
LILWGOSWVMYOBJ-UHFFFAOYSA-N
Compound name
(7-acetyloxy-4-oxo-2-phenylthiochromen-6-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.05618 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.06346 178.5
[M+Na]+ 377.04540 187.4
[M-H]- 353.04890 186.7
[M+NH4]+ 372.09000 192.8
[M+K]+ 393.01934 183.7
[M+H-H2O]+ 337.05344 170.5
[M+HCOO]- 399.05438 195.3
[M+CH3COO]- 413.07003 211.6
[M+Na-2H]- 375.03085 180.1
[M]+ 354.05563 185.5
[M]- 354.05673 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.