CID 70369

Phenoxathiin, 10,10-dioxide

Structural Information

Molecular Formula
C12H8O3S
SMILES
C1=CC=C2C(=C1)OC3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C12H8O3S/c13-16(14)11-7-3-1-5-9(11)15-10-6-2-4-8-12(10)16/h1-8H
InChIKey
XJLRCPYQIPAQCA-UHFFFAOYSA-N
Compound name
phenoxathiine 10,10-dioxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

372
Patents

232.01941 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.02669 142.2
[M+Na]+ 255.00863 153.7
[M-H]- 231.01213 149.2
[M+NH4]+ 250.05323 163.7
[M+K]+ 270.98257 150.9
[M+H-H2O]+ 215.01667 136.5
[M+HCOO]- 277.01761 159.3
[M+CH3COO]- 291.03326 156.5
[M+Na-2H]- 252.99408 152.4
[M]+ 232.01886 146.4
[M]- 232.01996 146.4
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