CID 489271

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

Structural Information

Molecular Formula
C19H16ClFN2O2
SMILES
CC1=C([C@@H](N=C(N1)C2=CC=CC=C2)C3=C(C=C(C=C3)F)Cl)C(=O)OC
InChI
InChI=1S/C19H16ClFN2O2/c1-11-16(19(24)25-2)17(14-9-8-13(21)10-15(14)20)23-18(22-11)12-6-4-3-5-7-12/h3-10,17H,1-2H3,(H,22,23)/t17-/m0/s1
InChIKey
YXPDIQDDRZCQOJ-KRWDZBQOSA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.08844 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09572 181.9
[M+Na]+ 381.07766 191.4
[M-H]- 357.08116 186.6
[M+NH4]+ 376.12226 192.1
[M+K]+ 397.05160 183.8
[M+H-H2O]+ 341.08570 171.2
[M+HCOO]- 403.08664 194.0
[M+CH3COO]- 417.10229 191.5
[M+Na-2H]- 379.06311 182.5
[M]+ 358.08789 182.4
[M]- 358.08899 182.4
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.