PubChemLite - Dimethyl 4-[3-(4-bromophenyl)-1-phenyl-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (C26H24BrN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24BrN3O4/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

MXPKPSFIOMVMIK-UHFFFAOYSA-N

Compound name

dimethyl 4-[3-(4-bromophenyl)-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]+	522.10231	216.4
[M+Na]+	544.08425	225.8
[M-H]-	520.08775	227.0
[M+NH4]+	539.12885	223.4
[M+K]+	560.05819	213.5
[M+H-H2O]+	504.09229	212.1
[M+HCOO]-	566.09323	229.8
[M+CH3COO]-	580.10888	237.5
[M+Na-2H]-	542.06970	212.9
[M]+	521.09448	237.0
[M]-	521.09558	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.10231

216.4

[M+Na]+

544.08425

225.8

[M-H]-

520.08775

227.0

[M+NH4]+

539.12885

223.4

[M+K]+

560.05819

213.5

[M+H-H2O]+

504.09229

212.1

[M+HCOO]-

566.09323

229.8

[M+CH3COO]-

580.10888

237.5

[M+Na-2H]-

542.06970

212.9

[M]+

521.09448

237.0

[M]-

521.09558

237.0

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-bromophenyl)-1-phenyl-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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