CID 515174

2-acetylphenoxathiin

Structural Information

Molecular Formula
C14H10O2S
SMILES
CC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C3S2
InChI
InChI=1S/C14H10O2S/c1-9(15)10-6-7-12-14(8-10)17-13-5-3-2-4-11(13)16-12/h2-8H,1H3
InChIKey
NTIVMTODXGIOHE-UHFFFAOYSA-N
Compound name
1-phenoxathiin-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

242.04015 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.04743 147.6
[M+Na]+ 265.02937 156.8
[M-H]- 241.03287 154.0
[M+NH4]+ 260.07397 166.6
[M+K]+ 281.00331 154.0
[M+H-H2O]+ 225.03741 141.6
[M+HCOO]- 287.03835 162.7
[M+CH3COO]- 301.05400 160.7
[M+Na-2H]- 263.01482 154.5
[M]+ 242.03960 150.8
[M]- 242.04070 150.8
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.