CID 245821

4h-3,1-benzoxathiin-4-one

Structural Information

Molecular Formula
C8H6O2S
SMILES
C1OC(=O)C2=CC=CC=C2S1
InChI
InChI=1S/C8H6O2S/c9-8-6-3-1-2-4-7(6)11-5-10-8/h1-4H,5H2
InChIKey
DMHIXXWAEUHFBS-UHFFFAOYSA-N
Compound name
3,1-benzoxathiin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

166.00885 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.01613 127.1
[M+Na]+ 188.99807 136.0
[M-H]- 165.00157 132.7
[M+NH4]+ 184.04267 148.1
[M+K]+ 204.97201 134.7
[M+H-H2O]+ 149.00611 122.0
[M+HCOO]- 211.00705 144.0
[M+CH3COO]- 225.02270 141.4
[M+Na-2H]- 186.98352 134.5
[M]+ 166.00830 128.1
[M]- 166.00940 128.1
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.