PubChemLite - Schembl1044528 (C22H20Cl2N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NCCN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O

InChI

InChI=1S/C22H20Cl2N2O5/c1-2-31-22(30)25-8-9-26-12-16(21(28)29)20(27)15-11-13(6-7-18(15)26)10-14-4-3-5-17(23)19(14)24/h3-7,11-12H,2,8-10H2,1H3,(H,25,30)(H,28,29)

InChIKey

DYDCTKMIYSDFTM-UHFFFAOYSA-N

Compound name

6-[(2,3-dichlorophenyl)methyl]-1-[2-(ethoxycarbonylamino)ethyl]-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]+	463.08220	202.1
[M+Na]+	485.06414	211.3
[M-H]-	461.06764	207.0
[M+NH4]+	480.10874	211.2
[M+K]+	501.03808	204.9
[M+H-H2O]+	445.07218	194.4
[M+HCOO]-	507.07312	211.7
[M+CH3COO]-	521.08877	232.4
[M+Na-2H]-	483.04959	202.2
[M]+	462.07437	210.7
[M]-	462.07547	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.08220

202.1

[M+Na]+

485.06414

211.3

[M-H]-

461.06764

207.0

[M+NH4]+

480.10874

211.2

[M+K]+

501.03808

204.9

[M+H-H2O]+

445.07218

194.4

[M+HCOO]-

507.07312

211.7

[M+CH3COO]-

521.08877

232.4

[M+Na-2H]-

483.04959

202.2

[M]+

462.07437

210.7

[M]-

462.07547

210.7

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

Schembl1044528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe