PubChemLite - 3-cyano-2-[2-[(4-methoxyphenyl)methylene]hydrazino]-6-(4-phenylphenyl)-1,2-dihydropyridine-4-carboxylic acid (C27H22N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C=NNC2C(=C(C=C(N2)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O)C#N

InChI

InChI=1S/C27H22N4O3/c1-34-22-13-7-18(8-14-22)17-29-31-26-24(16-28)23(27(32)33)15-25(30-26)21-11-9-20(10-12-21)19-5-3-2-4-6-19/h2-15,17,26,30-31H,1H3,(H,32,33)

InChIKey

FBMIQLWGTILYOS-UHFFFAOYSA-N

Compound name

3-cyano-2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-(4-phenylphenyl)-1,2-dihydropyridine-4-carboxylic acid

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]+	451.17648	217.4
[M+Na]+	473.15842	224.2
[M-H]-	449.16192	223.5
[M+NH4]+	468.20302	221.1
[M+K]+	489.13236	214.8
[M+H-H2O]+	433.16646	198.8
[M+HCOO]-	495.16740	232.9
[M+CH3COO]-	509.18305	222.2
[M+Na-2H]-	471.14387	216.9
[M]+	450.16865	209.5
[M]-	450.16975	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.17648

217.4

[M+Na]+

473.15842

224.2

[M-H]-

449.16192

223.5

[M+NH4]+

468.20302

221.1

[M+K]+

489.13236

214.8

[M+H-H2O]+

433.16646

198.8

[M+HCOO]-

495.16740

232.9

[M+CH3COO]-

509.18305

222.2

[M+Na-2H]-

471.14387

216.9

[M]+

450.16865

209.5

[M]-

450.16975

209.5

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

3-cyano-2-[2-[(4-methoxyphenyl)methylene]hydrazino]-6-(4-phenylphenyl)-1,2-dihydropyridine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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