CID 139597486

6-bromo-bentazone

Structural Information

Molecular Formula
C10H11BrN2O3S
SMILES
CC(C)N1C(=O)C2=C(C=CC(=C2)Br)NS1(=O)=O
InChI
InChI=1S/C10H11BrN2O3S/c1-6(2)13-10(14)8-5-7(11)3-4-9(8)12-17(13,15)16/h3-6,12H,1-2H3
InChIKey
VNEABINRYOXHSK-UHFFFAOYSA-N
Compound name
6-bromo-2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

317.96738 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.974656 145.5
[M+Na]+ 340.956598 159.0
[M-H]- 316.960104 149.4
[M+NH4]+ 336.001203 164.5
[M+K]+ 356.930538 146.8
[M+H-H2O]+ 300.964640 146.6
[M+HCOO]- 362.965581 156.0
[M+CH3COO]- 376.981231 197.6
[M+Na-2H]- 338.942046 151.3
[M]+ 317.96683142 165.7
[M]- 317.96792858 165.7
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