PubChemLite - Schembl6668886 (C24H27ClN2O4S)

Structural Information

Molecular Formula

SMILES

COCCOCCN1C=C(C(=O)C2=C1C=CC(=C2)CSC)C(=O)NCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C24H27ClN2O4S/c1-30-11-12-31-10-9-27-15-21(24(29)26-14-17-3-6-19(25)7-4-17)23(28)20-13-18(16-32-2)5-8-22(20)27/h3-8,13,15H,9-12,14,16H2,1-2H3,(H,26,29)

InChIKey

SGZGAKRYEMZGHR-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-(2-methoxyethoxy)ethyl]-6-(methylsulfanylmethyl)-4-oxoquinoline-3-carboxamide

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]+	475.14528	210.9
[M+Na]+	497.12722	218.1
[M-H]-	473.13072	216.6
[M+NH4]+	492.17182	219.9
[M+K]+	513.10116	211.2
[M+H-H2O]+	457.13526	201.7
[M+HCOO]-	519.13620	221.7
[M+CH3COO]-	533.15185	236.7
[M+Na-2H]-	495.11267	210.7
[M]+	474.13745	221.8
[M]-	474.13855	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.14528

210.9

[M+Na]+

497.12722

218.1

[M-H]-

473.13072

216.6

[M+NH4]+

492.17182

219.9

[M+K]+

513.10116

211.2

[M+H-H2O]+

457.13526

201.7

[M+HCOO]-

519.13620

221.7

[M+CH3COO]-

533.15185

236.7

[M+Na-2H]-

495.11267

210.7

[M]+

474.13745

221.8

[M]-

474.13855

221.8

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

Schembl6668886

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe