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

Structural Information

Molecular Formula

SMILES

CCC(CC1=C(C(N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC)O

InChI

InChI=1S/C21H19ClF3N3O3/c1-3-12(29)8-16-17(21(30)31-2)18(13-5-4-10(23)6-14(13)22)28-20(27-16)19-15(25)7-11(24)9-26-19/h4-7,9,12,18,29H,3,8H2,1-2H3,(H,27,28)

InChIKey

YAPLLUDENBAWTB-UHFFFAOYSA-N

Compound name

methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-(2-hydroxybutyl)-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	202.6
[M+Na]+	476.09592	212.0
[M-H]-	452.09942	202.3
[M+NH4]+	471.14052	207.0
[M+K]+	492.06986	203.4
[M+H-H2O]+	436.10396	189.6
[M+HCOO]-	498.10490	208.2
[M+CH3COO]-	512.12055	229.0
[M+Na-2H]-	474.08137	198.3
[M]+	453.10615	202.2
[M]-	453.10725	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.11398

202.6

[M+Na]+

476.09592

212.0

[M-H]-

452.09942

202.3

[M+NH4]+

471.14052

207.0

[M+K]+

492.06986

203.4

[M+H-H2O]+

436.10396

189.6

[M+HCOO]-

498.10490

208.2

[M+CH3COO]-

512.12055

229.0

[M+Na-2H]-

474.08137

198.3

[M]+

453.10615

202.2

[M]-

453.10725

202.2

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-hydroxybutyl)-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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