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

literature stripe

Patent stripe

patents stripe