PubChemLite - 5-methyl-6-[(e)-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methyleneamino]-3-(p-tolyl)-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one (C30H24N6OS2)

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=C(C=C5)C)C)C6=CC=CC=C6

InChI

InChI=1S/C30H24N6OS2/c1-19-9-13-22(14-10-19)26-23(18-34(33-26)24-7-5-4-6-8-24)17-31-36-21(3)32-28-27(29(36)37)39-30(38)35(28)25-15-11-20(2)12-16-25/h4-18H,1-3H3/b31-17+

InChIKey

OUPRMGHAZREOCX-KBVAKVRCSA-N

Compound name

5-methyl-3-(4-methylphenyl)-6-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-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]+	549.15258	235.0
[M+Na]+	571.13452	250.1
[M-H]-	547.13802	249.1
[M+NH4]+	566.17912	240.1
[M+K]+	587.10846	238.3
[M+H-H2O]+	531.14256	225.2
[M+HCOO]-	593.14350	247.5
[M+CH3COO]-	607.15915	243.4
[M+Na-2H]-	569.11997	230.3
[M]+	548.14475	243.1
[M]-	548.14585	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.15258

235.0

[M+Na]+

571.13452

250.1

[M-H]-

547.13802

249.1

[M+NH4]+

566.17912

240.1

[M+K]+

587.10846

238.3

[M+H-H2O]+

531.14256

225.2

[M+HCOO]-

593.14350

247.5

[M+CH3COO]-

607.15915

243.4

[M+Na-2H]-

569.11997

230.3

[M]+

548.14475

243.1

[M]-

548.14585

243.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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