CID 345951

3,4-dihydro-2h-1lambda6-benzothiopyran-1,1,4-trione

Structural Information

Molecular Formula
C9H8O3S
SMILES
C1CS(=O)(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C9H8O3S/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9/h1-4H,5-6H2
InChIKey
NNJAUTBXMFSABH-UHFFFAOYSA-N
Compound name
1,1-dioxo-2,3-dihydrothiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

55
Patents

196.01941 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.02669 134.2
[M+Na]+ 219.00863 144.5
[M-H]- 195.01213 139.4
[M+NH4]+ 214.05323 157.3
[M+K]+ 234.98257 141.5
[M+H-H2O]+ 179.01667 129.6
[M+HCOO]- 241.01761 151.8
[M+CH3COO]- 255.03326 178.8
[M+Na-2H]- 216.99408 141.0
[M]+ 196.01886 135.9
[M]- 196.01996 135.9
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