CID 13631885

8-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)7-4-3-5-8(11)9(7)12-17(13,15)16/h3-6,12H,1-2H3

InChIKey

YGCKQIXTIUAXFJ-UHFFFAOYSA-N

Compound name

8-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: 0
Patents: 317.96738 Da
Monoisotopic Mass: 3.5
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]+	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

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.