PubChemLite - 623933-17-5 (C27H26N4O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1CCN(CC1)C2=NC(=O)/C(=C/C3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5)/S2

InChI

InChI=1S/C27H26N4O3S/c1-2-34-26(33)20-13-15-30(16-14-20)27-28-25(32)23(35-27)17-21-18-31(22-11-7-4-8-12-22)29-24(21)19-9-5-3-6-10-19/h3-12,17-18,20H,2,13-16H2,1H3/b23-17-

InChIKey

WZLDMQSUFQQCNV-QJOMJCCJSA-N

Compound name

ethyl 1-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-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]+	487.17986	218.2
[M+Na]+	509.16180	224.1
[M-H]-	485.16530	229.1
[M+NH4]+	504.20640	223.6
[M+K]+	525.13574	216.8
[M+H-H2O]+	469.16984	206.9
[M+HCOO]-	531.17078	228.4
[M+CH3COO]-	545.18643	224.8
[M+Na-2H]-	507.14725	209.8
[M]+	486.17203	217.7
[M]-	486.17313	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.17986

218.2

[M+Na]+

509.16180

224.1

[M-H]-

485.16530

229.1

[M+NH4]+

504.20640

223.6

[M+K]+

525.13574

216.8

[M+H-H2O]+

469.16984

206.9

[M+HCOO]-

531.17078

228.4

[M+CH3COO]-

545.18643

224.8

[M+Na-2H]-

507.14725

209.8

[M]+

486.17203

217.7

[M]-

486.17313

217.7

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

623933-17-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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