PubChemLite - Schembl6698352 (C24H26ClN3O3S)

Structural Information

Molecular Formula

SMILES

CSCN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H26ClN3O3S/c1-32-16-28-15-21(24(30)26-13-17-2-5-19(25)6-3-17)23(29)20-12-18(4-7-22(20)28)14-27-8-10-31-11-9-27/h2-7,12,15H,8-11,13-14,16H2,1H3,(H,26,30)

InChIKey

XSGBYHZULFOWRE-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(methylsulfanylmethyl)-6-(morpholin-4-ylmethyl)-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]+	472.14562	211.0
[M+Na]+	494.12756	217.2
[M-H]-	470.13106	218.3
[M+NH4]+	489.17216	216.7
[M+K]+	510.10150	210.6
[M+H-H2O]+	454.13560	200.3
[M+HCOO]-	516.13654	216.6
[M+CH3COO]-	530.15219	217.8
[M+Na-2H]-	492.11301	210.6
[M]+	471.13779	214.7
[M]-	471.13889	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.14562

211.0

[M+Na]+

494.12756

217.2

[M-H]-

470.13106

218.3

[M+NH4]+

489.17216

216.7

[M+K]+

510.10150

210.6

[M+H-H2O]+

454.13560

200.3

[M+HCOO]-

516.13654

216.6

[M+CH3COO]-

530.15219

217.8

[M+Na-2H]-

492.11301

210.6

[M]+

471.13779

214.7

[M]-

471.13889

214.7

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

Schembl6698352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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