CID 464334

2ph-7aco-bzthiopyran4one

Structural Information

Molecular Formula
C17H12O3S
SMILES
CC(=O)OC1=CC2=C(C=C1)C(=O)C=C(S2)C3=CC=CC=C3
InChI
InChI=1S/C17H12O3S/c1-11(18)20-13-7-8-14-15(19)10-16(21-17(14)9-13)12-5-3-2-4-6-12/h2-10H,1H3
InChIKey
FAUTUKLSZMVYLZ-UHFFFAOYSA-N
Compound name
(4-oxo-2-phenylthiochromen-7-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.05072 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05800 164.1
[M+Na]+ 319.03994 173.8
[M-H]- 295.04344 172.4
[M+NH4]+ 314.08454 181.0
[M+K]+ 335.01388 169.0
[M+H-H2O]+ 279.04798 156.6
[M+HCOO]- 341.04892 182.2
[M+CH3COO]- 355.06457 176.7
[M+Na-2H]- 317.02539 168.0
[M]+ 296.05017 168.6
[M]- 296.05127 168.6
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.