CID 5276982

Schembl1046873

Structural Information

Molecular Formula
C24H17Cl2NO3
SMILES
C1=CC=C(C=C1)CN2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)Cl)C(=O)O
InChI
InChI=1S/C24H17Cl2NO3/c25-20-8-4-7-17(22(20)26)11-16-9-10-21-18(12-16)23(28)19(24(29)30)14-27(21)13-15-5-2-1-3-6-15/h1-10,12,14H,11,13H2,(H,29,30)
InChIKey
OHKIWFNMDKPATO-UHFFFAOYSA-N
Compound name
1-benzyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

437.05856 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.06584 199.7
[M+Na]+ 460.04778 210.4
[M-H]- 436.05128 207.3
[M+NH4]+ 455.09238 209.5
[M+K]+ 476.02172 201.6
[M+H-H2O]+ 420.05582 190.2
[M+HCOO]- 482.05676 208.9
[M+CH3COO]- 496.07241 208.9
[M+Na-2H]- 458.03323 200.8
[M]+ 437.05801 205.4
[M]- 437.05911 205.4
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