PubChemLite - Schembl1044956 (C24H15Cl4NO3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CC4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C24H15Cl4NO3/c25-18-6-4-14(10-20(18)27)11-29-12-17(24(31)32)23(30)16-9-13(5-7-21(16)29)8-15-2-1-3-19(26)22(15)28/h1-7,9-10,12H,8,11H2,(H,31,32)

InChIKey

NNCSGBJJWHCKGN-UHFFFAOYSA-N

Compound name

6-[(2,3-dichlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-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]+	505.98788	206.4
[M+Na]+	527.96982	217.9
[M-H]-	503.97332	211.3
[M+NH4]+	523.01442	214.2
[M+K]+	543.94376	209.9
[M+H-H2O]+	487.97786	198.4
[M+HCOO]-	549.97880	205.0
[M+CH3COO]-	563.99445	213.8
[M+Na-2H]-	525.95527	204.2
[M]+	504.98005	213.0
[M]-	504.98115	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.98788

206.4

[M+Na]+

527.96982

217.9

[M-H]-

503.97332

211.3

[M+NH4]+

523.01442

214.2

[M+K]+

543.94376

209.9

[M+H-H2O]+

487.97786

198.4

[M+HCOO]-

549.97880

205.0

[M+CH3COO]-

563.99445

213.8

[M+Na-2H]-

525.95527

204.2

[M]+

504.98005

213.0

[M]-

504.98115

213.0

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

Schembl1044956

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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