CID 66790134

1363593-70-7

Structural Information

Molecular Formula
C8H8BrNO3S
SMILES
C1COC2=C(C=C(C=C2)Br)S(=O)(=O)N1
InChI
InChI=1S/C8H8BrNO3S/c9-6-1-2-7-8(5-6)14(11,12)10-3-4-13-7/h1-2,5,10H,3-4H2
InChIKey
LASIMURTOVOHMC-UHFFFAOYSA-N
Compound name
8-bromo-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

276.94083 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.948106 135.9
[M+Na]+ 299.930048 146.6
[M-H]- 275.933554 142.3
[M+NH4]+ 294.974653 154.7
[M+K]+ 315.903988 140.5
[M+H-H2O]+ 259.938090 137.1
[M+HCOO]- 321.939031 147.9
[M+CH3COO]- 335.954681 149.9
[M+Na-2H]- 297.915496 144.2
[M]+ 276.94028142 151.6
[M]- 276.94137858 151.6
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

patents stripe