PubChemLite - Schembl6698847 (C24H26ClN3O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)CN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H26ClN3O4S/c1-33(31)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)14-27-8-10-32-11-9-27/h2-7,12,15H,8-11,13-14,16H2,1H3,(H,26,30)

InChIKey

CAROVELZXMFTAB-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(methylsulfinylmethyl)-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]+	488.14055	212.6
[M+Na]+	510.12249	218.3
[M-H]-	486.12599	220.0
[M+NH4]+	505.16709	217.4
[M+K]+	526.09643	212.6
[M+H-H2O]+	470.13053	202.2
[M+HCOO]-	532.13147	217.6
[M+CH3COO]-	546.14712	219.2
[M+Na-2H]-	508.10794	211.7
[M]+	487.13272	216.6
[M]-	487.13382	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.14055

212.6

[M+Na]+

510.12249

218.3

[M-H]-

486.12599

220.0

[M+NH4]+

505.16709

217.4

[M+K]+

526.09643

212.6

[M+H-H2O]+

470.13053

202.2

[M+HCOO]-

532.13147

217.6

[M+CH3COO]-

546.14712

219.2

[M+Na-2H]-

508.10794

211.7

[M]+

487.13272

216.6

[M]-

487.13382

216.6

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

Schembl6698847

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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