PubChemLite - 3-phenyl-6-[(e)-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methyleneamino]-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one (C28H20N6OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NN(C=C2/C=N/N3C=NC4=C(C3=O)SC(=S)N4C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C28H20N6OS2/c1-19-12-14-20(15-13-19)24-21(17-32(31-24)22-8-4-2-5-9-22)16-30-33-18-29-26-25(27(33)35)37-28(36)34(26)23-10-6-3-7-11-23/h2-18H,1H3/b30-16+

InChIKey

REQORTDFSQOGQW-OKCVXOCRSA-N

Compound name

6-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-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]+	521.12128	224.8
[M+Na]+	543.10322	239.6
[M-H]-	519.10672	238.7
[M+NH4]+	538.14782	230.7
[M+K]+	559.07716	228.1
[M+H-H2O]+	503.11126	215.1
[M+HCOO]-	565.11220	238.2
[M+CH3COO]-	579.12785	233.7
[M+Na-2H]-	541.08867	222.5
[M]+	520.11345	231.6
[M]-	520.11455	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.12128

224.8

[M+Na]+

543.10322

239.6

[M-H]-

519.10672

238.7

[M+NH4]+

538.14782

230.7

[M+K]+

559.07716

228.1

[M+H-H2O]+

503.11126

215.1

[M+HCOO]-

565.11220

238.2

[M+CH3COO]-

579.12785

233.7

[M+Na-2H]-

541.08867

222.5

[M]+

520.11345

231.6

[M]-

520.11455

231.6

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

3-phenyl-6-[(e)-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methyleneamino]-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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