CID 45599379

7-bromo-4-hydroxy-8-methylquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C11H8BrNO3
SMILES
CC1=C(C=CC2=C1NC=C(C2=O)C(=O)O)Br
InChI
InChI=1S/C11H8BrNO3/c1-5-8(12)3-2-6-9(5)13-4-7(10(6)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKey
CSCYIJACNBZKHZ-UHFFFAOYSA-N
Compound name
7-bromo-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 149.3
[M+Na]+ 303.95797 162.5
[M-H]- 279.96147 153.4
[M+NH4]+ 299.00257 167.8
[M+K]+ 319.93191 150.1
[M+H-H2O]+ 263.96601 149.3
[M+HCOO]- 325.96695 166.3
[M+CH3COO]- 339.98260 192.5
[M+Na-2H]- 301.94342 155.6
[M]+ 280.96820 167.9
[M]- 280.96930 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

patents stripe