CID 689065

7-bromo-2h-[1,4]-benzothiazin-3(4h)-one

Structural Information

Molecular Formula
C8H6BrNOS
SMILES
C1C(=O)NC2=C(S1)C=C(C=C2)Br
InChI
InChI=1S/C8H6BrNOS/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
InChIKey
MDFPWMKBRDOSGB-UHFFFAOYSA-N
Compound name
7-bromo-4H-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

242.93535 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.94263 132.6
[M+Na]+ 265.92457 145.1
[M-H]- 241.92807 137.5
[M+NH4]+ 260.96917 153.8
[M+K]+ 281.89851 132.7
[M+H-H2O]+ 225.93261 133.8
[M+HCOO]- 287.93355 145.4
[M+CH3COO]- 301.94920 147.4
[M+Na-2H]- 263.91002 139.8
[M]+ 242.93480 149.7
[M]- 242.93590 149.7
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