PubChemLite - Dimethyl 4-[3-(4-chlorophenyl)-1-phenyl-1h-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (C26H24ClN3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C(=O)OC

InChI

InChI=1S/C26H24ClN3O4/c1-15-21(25(31)33-3)23(22(16(2)28-15)26(32)34-4)20-14-30(19-8-6-5-7-9-19)29-24(20)17-10-12-18(27)13-11-17/h5-14,23,28H,1-4H3

InChIKey

KCDPCPURIMLULA-UHFFFAOYSA-N

Compound name

dimethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

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]+	478.15282	214.5
[M+Na]+	500.13476	222.8
[M-H]-	476.13826	222.9
[M+NH4]+	495.17936	219.9
[M+K]+	516.10870	215.7
[M+H-H2O]+	460.14280	203.0
[M+HCOO]-	522.14374	225.4
[M+CH3COO]-	536.15939	234.6
[M+Na-2H]-	498.12021	209.3
[M]+	477.14499	219.3
[M]-	477.14609	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.15282

214.5

[M+Na]+

500.13476

222.8

[M-H]-

476.13826

222.9

[M+NH4]+

495.17936

219.9

[M+K]+

516.10870

215.7

[M+H-H2O]+

460.14280

203.0

[M+HCOO]-

522.14374

225.4

[M+CH3COO]-

536.15939

234.6

[M+Na-2H]-

498.12021

209.3

[M]+

477.14499

219.3

[M]-

477.14609

219.3

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

Dimethyl 4-[3-(4-chlorophenyl)-1-phenyl-1h-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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