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: 11
Patents: 276.94083 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	277.94811	135.9
[M+Na]+	299.93005	146.6
[M-H]-	275.93355	142.3
[M+NH4]+	294.97465	154.7
[M+K]+	315.90399	140.5
[M+H-H2O]+	259.93809	137.1
[M+HCOO]-	321.93903	147.9
[M+CH3COO]-	335.95468	149.9
[M+Na-2H]-	297.91550	144.2
[M]+	276.94028	151.6
[M]-	276.94138	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe