PubChemLite - 5-methyl-3-phenyl-6-[(e)-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methyleneamino]-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one (C29H22N6OS2)

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)C)C6=CC=CC=C6

InChI

InChI=1S/C29H22N6OS2/c1-19-13-15-21(16-14-19)25-22(18-33(32-25)23-9-5-3-6-10-23)17-30-35-20(2)31-27-26(28(35)36)38-29(37)34(27)24-11-7-4-8-12-24/h3-18H,1-2H3/b30-17+

InChIKey

NPASGOOYBIANRQ-OCSSWDANSA-N

Compound name

5-methyl-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]+	535.13692	229.9
[M+Na]+	557.11886	244.9
[M-H]-	533.12236	243.9
[M+NH4]+	552.16346	235.5
[M+K]+	573.09280	233.3
[M+H-H2O]+	517.12690	220.2
[M+HCOO]-	579.12784	242.9
[M+CH3COO]-	593.14349	238.6
[M+Na-2H]-	555.10431	226.5
[M]+	534.12909	237.4
[M]-	534.13019	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.13692

229.9

[M+Na]+

557.11886

244.9

[M-H]-

533.12236

243.9

[M+NH4]+

552.16346

235.5

[M+K]+

573.09280

233.3

[M+H-H2O]+

517.12690

220.2

[M+HCOO]-

579.12784

242.9

[M+CH3COO]-

593.14349

238.6

[M+Na-2H]-

555.10431

226.5

[M]+

534.12909

237.4

[M]-

534.13019

237.4

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

5-methyl-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

Literature stripe

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