PubChemLite - 5-pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydro-, ethyl ester (C21H19ClF3N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H19ClF3N3O3/c1-3-30-10-16-17(21(29)31-4-2)18(13-6-5-11(23)7-14(13)22)28-20(27-16)19-15(25)8-12(24)9-26-19/h5-9,18H,3-4,10H2,1-2H3,(H,27,28)

InChIKey

QTDOZNXBRMVTOE-UHFFFAOYSA-N

Compound name

ethyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-(ethoxymethyl)-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]+	454.11398	203.9
[M+Na]+	476.09592	214.0
[M-H]-	452.09942	204.7
[M+NH4]+	471.14052	209.1
[M+K]+	492.06986	205.6
[M+H-H2O]+	436.10396	190.1
[M+HCOO]-	498.10490	211.9
[M+CH3COO]-	512.12055	230.2
[M+Na-2H]-	474.08137	200.9
[M]+	453.10615	205.7
[M]-	453.10725	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.11398

203.9

[M+Na]+

476.09592

214.0

[M-H]-

452.09942

204.7

[M+NH4]+

471.14052

209.1

[M+K]+

492.06986

205.6

[M+H-H2O]+

436.10396

190.1

[M+HCOO]-

498.10490

211.9

[M+CH3COO]-

512.12055

230.2

[M+Na-2H]-

474.08137

200.9

[M]+

453.10615

205.7

[M]-

453.10725

205.7

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)-6-(ethoxymethyl)-1,4-dihydro-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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