PubChemLite - 623935-40-0 (C28H21N5O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OC)S3)C6=CC=CC=C6

InChI

InChI=1S/C28H21N5O3S/c1-35-22-12-8-18(9-13-22)25-20(17-32(30-25)21-6-4-3-5-7-21)16-24-27(34)33-28(37-24)29-26(31-33)19-10-14-23(36-2)15-11-19/h3-17H,1-2H3/b24-16-

InChIKey

FLHGKUUKOMMPKX-JLPGSUDCSA-N

Compound name

(5Z)-2-(4-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

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]+	508.14378	221.2
[M+Na]+	530.12572	235.0
[M-H]-	506.12922	235.8
[M+NH4]+	525.17032	228.4
[M+K]+	546.09966	227.0
[M+H-H2O]+	490.13376	211.5
[M+HCOO]-	552.13470	239.2
[M+CH3COO]-	566.15035	231.1
[M+Na-2H]-	528.11117	216.3
[M]+	507.13595	231.4
[M]-	507.13705	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.14378

221.2

[M+Na]+

530.12572

235.0

[M-H]-

506.12922

235.8

[M+NH4]+

525.17032

228.4

[M+K]+

546.09966

227.0

[M+H-H2O]+

490.13376

211.5

[M+HCOO]-

552.13470

239.2

[M+CH3COO]-

566.15035

231.1

[M+Na-2H]-

528.11117

216.3

[M]+

507.13595

231.4

[M]-

507.13705

231.4

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

623935-40-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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