PubChemLite - Nsc635543 (C21H14Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)N4C(=NN=C4S3)CCC(=O)NC5=C(C=CC(=C5)Cl)Cl

InChI

InChI=1S/C21H14Cl2N4O4S/c22-12-2-3-13(23)14(9-12)24-19(28)6-5-18-25-26-21-27(18)20(29)17(32-21)8-11-1-4-15-16(7-11)31-10-30-15/h1-4,7-9H,5-6,10H2,(H,24,28)/b17-8-

InChIKey

RKUQFTYFSYZMJE-IUXPMGMMSA-N

Compound name

3-[(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,5-dichlorophenyl)propanamide

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]+	489.01858	214.5
[M+Na]+	511.00052	227.5
[M-H]-	487.00402	225.7
[M+NH4]+	506.04512	225.0
[M+K]+	526.97446	222.9
[M+H-H2O]+	471.00856	209.0
[M+HCOO]-	533.00950	221.1
[M+CH3COO]-	547.02515	224.4
[M+Na-2H]-	508.98597	210.3
[M]+	488.01075	226.6
[M]-	488.01185	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.01858

214.5

[M+Na]+

511.00052

227.5

[M-H]-

487.00402

225.7

[M+NH4]+

506.04512

225.0

[M+K]+

526.97446

222.9

[M+H-H2O]+

471.00856

209.0

[M+HCOO]-

533.00950

221.1

[M+CH3COO]-

547.02515

224.4

[M+Na-2H]-

508.98597

210.3

[M]+

488.01075

226.6

[M]-

488.01185

226.6

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

Nsc635543

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe