CID 489261

Schembl10569020

Structural Information

Molecular Formula

C₁₈H₁₆ClN₃O₂

SMILES

CC1=C(C(N=C(N1)C2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)OC

InChI

InChI=1S/C18H16ClN3O2/c1-11-15(18(23)24-2)16(12-7-3-4-8-13(12)19)22-17(21-11)14-9-5-6-10-20-14/h3-10,16H,1-2H3,(H,21,22)

InChIKey

SMDOMPOHLXRRTR-UHFFFAOYSA-N

Compound name

methyl 4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 341.0931 Da
Monoisotopic Mass: 2.8
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]+	342.100376	179.0
[M+Na]+	364.082318	187.9
[M-H]-	340.085824	183.4
[M+NH4]+	359.126923	188.2
[M+K]+	380.056258	180.6
[M+H-H2O]+	324.090360	168.3
[M+HCOO]-	386.091301	191.1
[M+CH3COO]-	400.106951	188.4
[M+Na-2H]-	362.067766	181.5
[M]+	341.09255142	180.1
[M]-	341.09364858	180.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe