CID 987131

79925-38-5

Structural Information

Molecular Formula

C₁₉H₂₁Cl₂NO₄

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OCC)C)C

InChI

InChI=1S/C19H21Cl2NO4/c1-5-25-18(23)14-10(3)22-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13(20)17(12)21/h7-9,16,22H,5-6H2,1-4H3

InChIKey

BLLWOXSSRQPDAT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 397.08478 Da
Monoisotopic Mass: 4.2
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]+	398.092056	186.2
[M+Na]+	420.073998	195.6
[M-H]-	396.077504	190.2
[M+NH4]+	415.118603	197.7
[M+K]+	436.047938	189.6
[M+H-H2O]+	380.082040	179.9
[M+HCOO]-	442.082981	194.5
[M+CH3COO]-	456.098631	219.5
[M+Na-2H]-	418.059446	183.1
[M]+	397.08423142	193.2
[M]-	397.08532858	193.2

Literature stripe

literature stripe

Patent stripe

patents stripe