CID 43806712

1157374-70-3

Structural Information

Molecular Formula
C11H8BrNO3
SMILES
CC1=C2C(=C(C=C1)Br)C(=O)C(=CN2)C(=O)O
InChI
InChI=1S/C11H8BrNO3/c1-5-2-3-7(12)8-9(5)13-4-6(10(8)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKey
QYZXNAIGQPQZBR-UHFFFAOYSA-N
Compound name
5-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.96875 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.97603 149.4
[M+Na]+ 303.95797 153.6
[M+NH4]+ 299.00257 153.0
[M+K]+ 319.93191 154.4
[M-H]- 279.96147 148.6
[M+Na-2H]- 301.94342 151.5
[M]+ 280.96820 148.5
[M]- 280.96930 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.