CID 490045

2-bromo-1-(4-hydroxy-6-iodo-2-methyl-3-quinolyl)ethanone

Structural Information

Molecular Formula
C12H9BrINO2
SMILES
CC1=C(C(=O)C2=C(N1)C=CC(=C2)I)C(=O)CBr
InChI
InChI=1S/C12H9BrINO2/c1-6-11(10(16)5-13)12(17)8-4-7(14)2-3-9(8)15-6/h2-4H,5H2,1H3,(H,15,17)
InChIKey
ZZBQFFLCVFARCQ-UHFFFAOYSA-N
Compound name
3-(2-bromoacetyl)-6-iodo-2-methyl-1H-quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.88614 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.89342 160.1
[M+Na]+ 427.87536 166.2
[M-H]- 403.87886 158.4
[M+NH4]+ 422.91996 173.9
[M+K]+ 443.84930 159.7
[M+H-H2O]+ 387.88340 156.0
[M+HCOO]- 449.88434 173.2
[M+CH3COO]- 463.89999 205.4
[M+Na-2H]- 425.86081 154.9
[M]+ 404.88559 175.8
[M]- 404.88669 175.8
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.