CID 515177

Chembl65310

Structural Information

Molecular Formula
C14H10O4S
SMILES
CC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C14H10O4S/c1-9(15)10-6-7-12-14(8-10)19(16,17)13-5-3-2-4-11(13)18-12/h2-8H,1H3
InChIKey
JTPPWGYSPSGKBR-UHFFFAOYSA-N
Compound name
1-(10,10-dioxophenoxathiin-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

274.02997 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.03725 153.5
[M+Na]+ 297.01919 164.5
[M-H]- 273.02269 160.3
[M+NH4]+ 292.06379 173.1
[M+K]+ 312.99313 161.9
[M+H-H2O]+ 257.02723 147.6
[M+HCOO]- 319.02817 169.0
[M+CH3COO]- 333.04382 166.9
[M+Na-2H]- 295.00464 161.2
[M]+ 274.02942 158.9
[M]- 274.03052 158.9
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.