CID 12040175

Bethoxazin

Structural Information

Molecular Formula
C11H9NO2S2
SMILES
C1CS(=O)C(=NO1)C2=CC3=CC=CC=C3S2
InChI
InChI=1S/C11H9NO2S2/c13-16-6-5-14-12-11(16)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,5-6H2
InChIKey
NRAYWXLNSHEHQO-UHFFFAOYSA-N
Compound name
3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

10019
Patents

251.00748 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.01476 147.9
[M+Na]+ 273.99670 159.8
[M-H]- 250.00020 155.8
[M+NH4]+ 269.04130 166.7
[M+K]+ 289.97064 155.9
[M+H-H2O]+ 234.00474 142.8
[M+HCOO]- 296.00568 161.3
[M+CH3COO]- 310.02133 161.6
[M+Na-2H]- 271.98215 151.5
[M]+ 251.00693 151.9
[M]- 251.00803 151.9
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