CID 695258

2-(3,4-dichlorophenyl)quinoline-4-carboxylic acid

Structural Information

Molecular Formula
C16H9Cl2NO2
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)C3=CC(=C(C=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C16H9Cl2NO2/c17-12-6-5-9(7-13(12)18)15-8-11(16(20)21)10-3-1-2-4-14(10)19-15/h1-8H,(H,20,21)
InChIKey
METUEFNOMUIMQR-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenyl)quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

317.00104 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.00832 165.1
[M+Na]+ 339.99026 176.5
[M-H]- 315.99376 170.0
[M+NH4]+ 335.03486 180.1
[M+K]+ 355.96420 169.0
[M+H-H2O]+ 299.99830 158.4
[M+HCOO]- 361.99924 175.7
[M+CH3COO]- 376.01489 176.7
[M+Na-2H]- 337.97571 169.7
[M]+ 317.00049 169.1
[M]- 317.00159 169.1
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

patents stripe