PubChemLite - 5-pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-(2-methoxyethyl)-, methyl ester, (4r)- (C20H17ClF3N3O3)

Structural Information

Molecular Formula

SMILES

COCCC1=C([C@@H](N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC

InChI

InChI=1S/C20H17ClF3N3O3/c1-29-6-5-15-16(20(28)30-2)17(12-4-3-10(22)7-13(12)21)27-19(26-15)18-14(24)8-11(23)9-25-18/h3-4,7-9,17H,5-6H2,1-2H3,(H,26,27)/t17-/m0/s1

InChIKey

JSNZVZHHUUWSFW-KRWDZBQOSA-N

Compound name

methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate

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]+	440.09834	199.5
[M+Na]+	462.08028	210.1
[M-H]-	438.08378	200.5
[M+NH4]+	457.12488	205.2
[M+K]+	478.05422	201.8
[M+H-H2O]+	422.08832	185.9
[M+HCOO]-	484.08926	207.8
[M+CH3COO]-	498.10491	227.3
[M+Na-2H]-	460.06573	197.0
[M]+	439.09051	200.9
[M]-	439.09161	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.09834

199.5

[M+Na]+

462.08028

210.1

[M-H]-

438.08378

200.5

[M+NH4]+

457.12488

205.2

[M+K]+

478.05422

201.8

[M+H-H2O]+

422.08832

185.9

[M+HCOO]-

484.08926

207.8

[M+CH3COO]-

498.10491

227.3

[M+Na-2H]-

460.06573

197.0

[M]+

439.09051

200.9

[M]-

439.09161

200.9

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

5-pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-(2-methoxyethyl)-, methyl ester, (4r)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe