CID 489270

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

Structural Information

Molecular Formula
C18H15ClFN3O2
SMILES
CC1=C([C@@H](N=C(N1)C2=CC=CC=N2)C3=C(C=C(C=C3)F)Cl)C(=O)OC
InChI
InChI=1S/C18H15ClFN3O2/c1-10-15(18(24)25-2)16(12-7-6-11(20)9-13(12)19)23-17(22-10)14-5-3-4-8-21-14/h3-9,16H,1-2H3,(H,22,23)/t16-/m0/s1
InChIKey
UVFSBMWXJBYDMA-INIZCTEOSA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.08368 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09096 182.0
[M+Na]+ 382.07290 191.8
[M-H]- 358.07640 185.4
[M+NH4]+ 377.11750 190.7
[M+K]+ 398.04684 184.1
[M+H-H2O]+ 342.08094 170.5
[M+HCOO]- 404.08188 193.0
[M+CH3COO]- 418.09753 191.2
[M+Na-2H]- 380.05835 183.1
[M]+ 359.08313 182.5
[M]- 359.08423 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.