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]+ 281.976026 149.3
[M+Na]+ 303.957968 162.5
[M-H]- 279.961474 153.4
[M+NH4]+ 299.002573 167.8
[M+K]+ 319.931908 150.1
[M+H-H2O]+ 263.966010 149.3
[M+HCOO]- 325.966951 166.3
[M+CH3COO]- 339.982601 192.5
[M+Na-2H]- 301.943416 155.6
[M]+ 280.96820142 167.9
[M]- 280.96929858 167.9
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.