PubChemLite - Schembl1043838 (C30H21Cl2NO3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC=CC=C2CN3C=C(C(=O)C4=C3C=CC(=C4)CC5=C(C(=CC=C5)Cl)Cl)C(=O)O

InChI

InChI=1S/C30H21Cl2NO3/c31-26-12-6-10-21(28(26)32)15-19-13-14-27-24(16-19)29(34)25(30(35)36)18-33(27)17-22-9-4-5-11-23(22)20-7-2-1-3-8-20/h1-14,16,18H,15,17H2,(H,35,36)

InChIKey

COHXJMADQMDGRH-UHFFFAOYSA-N

Compound name

6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-[(2-phenylphenyl)methyl]quinoline-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	514.09712	222.6
[M+Na]+	536.07906	232.3
[M-H]-	512.08256	232.5
[M+NH4]+	531.12366	228.6
[M+K]+	552.05300	222.7
[M+H-H2O]+	496.08710	210.6
[M+HCOO]-	558.08804	230.5
[M+CH3COO]-	572.10369	229.9
[M+Na-2H]-	534.06451	221.9
[M]+	513.08929	227.9
[M]-	513.09039	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.09712

222.6

[M+Na]+

536.07906

232.3

[M-H]-

512.08256

232.5

[M+NH4]+

531.12366

228.6

[M+K]+

552.05300

222.7

[M+H-H2O]+

496.08710

210.6

[M+HCOO]-

558.08804

230.5

[M+CH3COO]-

572.10369

229.9

[M+Na-2H]-

534.06451

221.9

[M]+

513.08929

227.9

[M]-

513.09039

227.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl1043838

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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