CID 726130

73257-48-4

Structural Information

Molecular Formula

C₁₈H₂₁NO₄

SMILES

CC1=CC=C(C=C1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC

InChI

InChI=1S/C18H21NO4/c1-10-6-8-13(9-7-10)16-14(17(20)22-4)11(2)19-12(3)15(16)18(21)23-5/h6-9,16,19H,1-5H3

InChIKey

KUTGAPTWYPKOSN-UHFFFAOYSA-N

Compound name

dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 8
Patents: 315.14706 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

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]+	316.154336	173.0
[M+Na]+	338.136278	180.9
[M-H]-	314.139784	177.7
[M+NH4]+	333.180883	186.1
[M+K]+	354.110218	177.7
[M+H-H2O]+	298.144320	165.1
[M+HCOO]-	360.145261	191.0
[M+CH3COO]-	374.160911	207.7
[M+Na-2H]-	336.121726	171.9
[M]+	315.14651142	175.8
[M]-	315.14760858	175.8

Literature stripe

literature stripe

Patent stripe

patents stripe