PubChemLite - 4-amino-2-[(2e)-2-[[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methylene]hydrazino]-3-(p-tolyl)-2h-thiazole-5-carboxamide (C28H27N7OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NN(C=C2/C=N/NC3N(C(=C(S3)C(=O)N)N)C4=CC=C(C=C4)C)C5=CC=CC=C5

InChI

InChI=1S/C28H27N7OS/c1-18-8-12-20(13-9-18)24-21(17-34(33-24)22-6-4-3-5-7-22)16-31-32-28-35(23-14-10-19(2)11-15-23)26(29)25(37-28)27(30)36/h3-17,28,32H,29H2,1-2H3,(H2,30,36)/b31-16+

InChIKey

GKAGVEYHGCHNKT-WCMJOSRZSA-N

Compound name

4-amino-3-(4-methylphenyl)-2-[(2E)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2H-1,3-thiazole-5-carboxamide

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]+	510.20705	220.2
[M+Na]+	532.18899	227.1
[M-H]-	508.19249	234.3
[M+NH4]+	527.23359	225.8
[M+K]+	548.16293	218.8
[M+H-H2O]+	492.19703	209.1
[M+HCOO]-	554.19797	239.1
[M+CH3COO]-	568.21362	227.8
[M+Na-2H]-	530.17444	216.3
[M]+	509.19922	220.7
[M]-	509.20032	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.20705

220.2

[M+Na]+

532.18899

227.1

[M-H]-

508.19249

234.3

[M+NH4]+

527.23359

225.8

[M+K]+

548.16293

218.8

[M+H-H2O]+

492.19703

209.1

[M+HCOO]-

554.19797

239.1

[M+CH3COO]-

568.21362

227.8

[M+Na-2H]-

530.17444

216.3

[M]+

509.19922

220.7

[M]-

509.20032

220.7

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

4-amino-2-[(2e)-2-[[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methylene]hydrazino]-3-(p-tolyl)-2h-thiazole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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