CID 5275525

Chembl150306

Structural Information

Molecular Formula
C19H12BrNO4
SMILES
C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)/C=C/C(=O)O)C(=C2)C(=O)O)Br
InChI
InChI=1S/C19H12BrNO4/c20-13-5-3-12(4-6-13)17-10-15(19(24)25)14-9-11(2-8-18(22)23)1-7-16(14)21-17/h1-10H,(H,22,23)(H,24,25)/b8-2+
InChIKey
OQYGDBLJHDKCPQ-KRXBUXKQSA-N
Compound name
2-(4-bromophenyl)-6-[(E)-2-carboxyethenyl]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.99496 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.00224 182.1
[M+Na]+ 419.98418 192.2
[M-H]- 395.98768 188.3
[M+NH4]+ 415.02878 195.0
[M+K]+ 435.95812 179.3
[M+H-H2O]+ 379.99222 180.0
[M+HCOO]- 441.99316 196.9
[M+CH3COO]- 456.00881 212.8
[M+Na-2H]- 417.96963 185.4
[M]+ 396.99441 200.6
[M]- 396.99551 200.6
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.