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

literature stripe

Patent stripe

patents stripe