PubChemLite - Schembl6667295 (C29H27Cl2N3O4S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)CS(=O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H27Cl2N3O4S/c30-22-4-1-20(2-5-22)16-32-29(36)26-18-34(19-39(37)24-8-6-23(31)7-9-24)27-10-3-21(15-25(27)28(26)35)17-33-11-13-38-14-12-33/h1-10,15,18H,11-14,16-17,19H2,(H,32,36)

InChIKey

UCCGINQJNSWFCO-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[(4-chlorophenyl)sulfinylmethyl]-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]+	584.11718	231.6
[M+Na]+	606.09912	237.3
[M-H]-	582.10262	241.0
[M+NH4]+	601.14372	232.7
[M+K]+	622.07306	230.6
[M+H-H2O]+	566.10716	220.0
[M+HCOO]-	628.10810	231.3
[M+CH3COO]-	642.12375	236.4
[M+Na-2H]-	604.08457	229.7
[M]+	583.10935	236.6
[M]-	583.11045	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.11718

231.6

[M+Na]+

606.09912

237.3

[M-H]-

582.10262

241.0

[M+NH4]+

601.14372

232.7

[M+K]+

622.07306

230.6

[M+H-H2O]+

566.10716

220.0

[M+HCOO]-

628.10810

231.3

[M+CH3COO]-

642.12375

236.4

[M+Na-2H]-

604.08457

229.7

[M]+

583.10935

236.6

[M]-

583.11045

236.6

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

Schembl6667295

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe