PubChemLite - 324566-10-1 (C26H21ClN4O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3Cl)C(=O)/C(=C/4\C5=CC=CC=C5N(C4=O)CC(=O)N)/S2)C

InChI

InChI=1S/C26H21ClN4O5S/c1-3-36-25(35)19-13(2)29-26-31(21(19)14-8-4-6-10-16(14)27)24(34)22(37-26)20-15-9-5-7-11-17(15)30(23(20)33)12-18(28)32/h4-11,21H,3,12H2,1-2H3,(H2,28,32)/b22-20-

InChIKey

IKRREFCMGYDKTH-XDOYNYLZSA-N

Compound name

ethyl (2Z)-2-[1-(2-amino-2-oxoethyl)-2-oxoindol-3-ylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	537.09938	228.3
[M+Na]+	559.08132	239.1
[M-H]-	535.08482	237.6
[M+NH4]+	554.12592	236.5
[M+K]+	575.05526	232.1
[M+H-H2O]+	519.08936	220.9
[M+HCOO]-	581.09030	236.1
[M+CH3COO]-	595.10595	236.2
[M+Na-2H]-	557.06677	221.8
[M]+	536.09155	237.4
[M]-	536.09265	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.09938

228.3

[M+Na]+

559.08132

239.1

[M-H]-

535.08482

237.6

[M+NH4]+

554.12592

236.5

[M+K]+

575.05526

232.1

[M+H-H2O]+

519.08936

220.9

[M+HCOO]-

581.09030

236.1

[M+CH3COO]-

595.10595

236.2

[M+Na-2H]-

557.06677

221.8

[M]+

536.09155

237.4

[M]-

536.09265

237.4

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

324566-10-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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