CID 467587

1-(8-acetylphenoxathiin-2-yl)ethanone

Structural Information

Molecular Formula
C16H12O3S
SMILES
CC(=O)C1=CC2=C(C=C1)OC3=C(S2)C=C(C=C3)C(=O)C
InChI
InChI=1S/C16H12O3S/c1-9(17)11-3-5-13-15(7-11)20-16-8-12(10(2)18)4-6-14(16)19-13/h3-8H,1-2H3
InChIKey
KZJDSILKHOJSFN-UHFFFAOYSA-N
Compound name
1-(8-acetylphenoxathiin-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

284.05072 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05800 159.5
[M+Na]+ 307.03994 168.2
[M-H]- 283.04344 165.7
[M+NH4]+ 302.08454 176.6
[M+K]+ 323.01388 165.5
[M+H-H2O]+ 267.04798 153.1
[M+HCOO]- 329.04892 173.0
[M+CH3COO]- 343.06457 171.6
[M+Na-2H]- 305.02539 163.6
[M]+ 284.05017 163.8
[M]- 284.05127 163.8
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

patents stripe