CID 515179

1-phenoxathiin-2-ylpropan-1-one

Structural Information

Molecular Formula
C15H12O2S
SMILES
CCC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C3S2
InChI
InChI=1S/C15H12O2S/c1-2-11(16)10-7-8-13-15(9-10)18-14-6-4-3-5-12(14)17-13/h3-9H,2H2,1H3
InChIKey
NDLFGXSBOGGPOQ-UHFFFAOYSA-N
Compound name
1-phenoxathiin-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.0558 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.06308 152.3
[M+Na]+ 279.04502 161.0
[M-H]- 255.04852 158.5
[M+NH4]+ 274.08962 170.7
[M+K]+ 295.01896 157.9
[M+H-H2O]+ 239.05306 146.0
[M+HCOO]- 301.05400 167.0
[M+CH3COO]- 315.06965 164.9
[M+Na-2H]- 277.03047 158.6
[M]+ 256.05525 155.7
[M]- 256.05635 155.7
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.