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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.97466 145.5
[M+Na]+ 340.95660 159.0
[M-H]- 316.96010 149.4
[M+NH4]+ 336.00120 164.5
[M+K]+ 356.93054 146.8
[M+H-H2O]+ 300.96464 146.6
[M+HCOO]- 362.96558 156.0
[M+CH3COO]- 376.98123 197.6
[M+Na-2H]- 338.94205 151.3
[M]+ 317.96683 165.7
[M]- 317.96793 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

No patent data available for this compound.