CID 5272184

2-oxo-2-phenoxathiin-3-yl-acetaldehyde

Structural Information

Molecular Formula
C14H8O3S
SMILES
C1=CC=C2C(=C1)OC3=C(S2)C=CC(=C3)C(=O)C=O
InChI
InChI=1S/C14H8O3S/c15-8-10(16)9-5-6-14-12(7-9)17-11-3-1-2-4-13(11)18-14/h1-8H
InChIKey
QJLRMVDPMPDOOP-UHFFFAOYSA-N
Compound name
2-oxo-2-phenoxathiin-3-ylacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.0194 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.02668 150.3
[M+Na]+ 279.00862 159.5
[M-H]- 255.01212 156.6
[M+NH4]+ 274.05322 168.5
[M+K]+ 294.98256 156.6
[M+H-H2O]+ 239.01666 144.0
[M+HCOO]- 301.01760 165.7
[M+CH3COO]- 315.03325 163.2
[M+Na-2H]- 276.99407 157.2
[M]+ 256.01885 154.1
[M]- 256.01995 154.1
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.