PubChemLite - Schembl7483125 (C22H18Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NCC4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C22H18Cl2N4O2S/c1-2-30-18-10-8-14-5-3-4-6-15(14)19(18)20(29)26-22-28-27-21(31-22)25-12-13-7-9-16(23)17(24)11-13/h3-11H,2,12H2,1H3,(H,25,27)(H,26,28,29)

InChIKey

QXYXBFGUBSIQRV-UHFFFAOYSA-N

Compound name

N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-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]+	473.06004	206.3
[M+Na]+	495.04198	216.6
[M-H]-	471.04548	214.7
[M+NH4]+	490.08658	216.2
[M+K]+	511.01592	208.3
[M+H-H2O]+	455.05002	197.6
[M+HCOO]-	517.05096	215.6
[M+CH3COO]-	531.06661	215.3
[M+Na-2H]-	493.02743	207.5
[M]+	472.05221	215.7
[M]-	472.05331	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.06004

206.3

[M+Na]+

495.04198

216.6

[M-H]-

471.04548

214.7

[M+NH4]+

490.08658

216.2

[M+K]+

511.01592

208.3

[M+H-H2O]+

455.05002

197.6

[M+HCOO]-

517.05096

215.6

[M+CH3COO]-

531.06661

215.3

[M+Na-2H]-

493.02743

207.5

[M]+

472.05221

215.7

[M]-

472.05331

215.7

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

Schembl7483125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe