PubChemLite - (2z)-2-[(e)-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methylenehydrazono]-3-(p-tolyl)-6h-thiazolo[4,5-d]pyrimidin-7-one (C29H23N7OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NN(C=C2/C=N/N=C\3/N(C4=C(S3)C(=O)NC=N4)C5=CC=C(C=C5)C)C6=CC=CC=C6

InChI

InChI=1S/C29H23N7OS/c1-19-8-12-21(13-9-19)25-22(17-35(34-25)23-6-4-3-5-7-23)16-32-33-29-36(24-14-10-20(2)11-15-24)27-26(38-29)28(37)31-18-30-27/h3-18H,1-2H3,(H,30,31,37)/b32-16+,33-29-

InChIKey

YWQWLCCQWUTVOE-WIBQQDSISA-N

Compound name

(2Z)-3-(4-methylphenyl)-2-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-6H-[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]+	518.17574	225.6
[M+Na]+	540.15768	237.8
[M-H]-	516.16118	239.6
[M+NH4]+	535.20228	230.2
[M+K]+	556.13162	226.9
[M+H-H2O]+	500.16572	213.4
[M+HCOO]-	562.16666	243.9
[M+CH3COO]-	576.18231	234.0
[M+Na-2H]-	538.14313	225.1
[M]+	517.16791	230.8
[M]-	517.16901	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.17574

225.6

[M+Na]+

540.15768

237.8

[M-H]-

516.16118

239.6

[M+NH4]+

535.20228

230.2

[M+K]+

556.13162

226.9

[M+H-H2O]+

500.16572

213.4

[M+HCOO]-

562.16666

243.9

[M+CH3COO]-

576.18231

234.0

[M+Na-2H]-

538.14313

225.1

[M]+

517.16791

230.8

[M]-

517.16901

230.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe