PubChemLite - 5-pyrimidinecarboxylic acid, 4-(2-bromo-4-fluorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydro-, ethyl ester (C21H20BrF2N3O3)

Structural Information

Molecular Formula

SMILES

CCOCC1=C(C(N=C(N1)C2=C(C=CC=N2)F)C3=C(C=C(C=C3)F)Br)C(=O)OCC

InChI

InChI=1S/C21H20BrF2N3O3/c1-3-29-11-16-17(21(28)30-4-2)18(13-8-7-12(23)10-14(13)22)27-20(26-16)19-15(24)6-5-9-25-19/h5-10,18H,3-4,11H2,1-2H3,(H,26,27)

InChIKey

WCKNYQMZHIIMIA-UHFFFAOYSA-N

Compound name

ethyl 4-(2-bromo-4-fluorophenyl)-6-(ethoxymethyl)-2-(3-fluoropyridin-2-yl)-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]+	480.07288	205.0
[M+Na]+	502.05482	215.4
[M-H]-	478.05832	209.4
[M+NH4]+	497.09942	212.2
[M+K]+	518.02876	201.4
[M+H-H2O]+	462.06286	198.8
[M+HCOO]-	524.06380	216.6
[M+CH3COO]-	538.07945	229.7
[M+Na-2H]-	500.04027	204.6
[M]+	479.06505	223.4
[M]-	479.06615	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.07288

205.0

[M+Na]+

502.05482

215.4

[M-H]-

478.05832

209.4

[M+NH4]+

497.09942

212.2

[M+K]+

518.02876

201.4

[M+H-H2O]+

462.06286

198.8

[M+HCOO]-

524.06380

216.6

[M+CH3COO]-

538.07945

229.7

[M+Na-2H]-

500.04027

204.6

[M]+

479.06505

223.4

[M]-

479.06615

223.4

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-bromo-4-fluorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydro-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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