PubChemLite - 4-amino-3-phenyl-2-[(2e)-2-[[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methylene]hydrazino]-2h-thiazole-5-carboxamide (C27H25N7OS)

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=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C27H25N7OS/c1-18-12-14-19(15-13-18)23-20(17-33(32-23)21-8-4-2-5-9-21)16-30-31-27-34(22-10-6-3-7-11-22)25(28)24(36-27)26(29)35/h2-17,27,31H,28H2,1H3,(H2,29,35)/b30-16+

InChIKey

OHNBFBKKUZISRC-OKCVXOCRSA-N

Compound name

4-amino-2-[(2E)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-3-phenyl-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]+	496.19142	214.3
[M+Na]+	518.17336	220.9
[M-H]-	494.17686	228.2
[M+NH4]+	513.21796	220.3
[M+K]+	534.14730	212.7
[M+H-H2O]+	478.18140	203.2
[M+HCOO]-	540.18234	233.7
[M+CH3COO]-	554.19799	222.1
[M+Na-2H]-	516.15881	211.7
[M]+	495.18359	214.1
[M]-	495.18469	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.19142

214.3

[M+Na]+

518.17336

220.9

[M-H]-

494.17686

228.2

[M+NH4]+

513.21796

220.3

[M+K]+

534.14730

212.7

[M+H-H2O]+

478.18140

203.2

[M+HCOO]-

540.18234

233.7

[M+CH3COO]-

554.19799

222.1

[M+Na-2H]-

516.15881

211.7

[M]+

495.18359

214.1

[M]-

495.18469

214.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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