CID 5277055

Schembl1046439

Structural Information

Molecular Formula
C23H15Cl2NO3
SMILES
C1=CC=C(C=C1)N2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)Cl)C(=O)O
InChI
InChI=1S/C23H15Cl2NO3/c24-19-8-4-5-15(21(19)25)11-14-9-10-20-17(12-14)22(27)18(23(28)29)13-26(20)16-6-2-1-3-7-16/h1-10,12-13H,11H2,(H,28,29)
InChIKey
ITFNYXNTVKLKMV-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-phenylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

423.0429 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.05018 195.2
[M+Na]+ 446.03212 206.3
[M-H]- 422.03562 203.0
[M+NH4]+ 441.07672 205.6
[M+K]+ 462.00606 197.8
[M+H-H2O]+ 406.04016 186.0
[M+HCOO]- 468.04110 204.7
[M+CH3COO]- 482.05675 204.9
[M+Na-2H]- 444.01757 196.9
[M]+ 423.04235 200.6
[M]- 423.04345 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

No literature data available for this compound.

Patent stripe

patents stripe