CID 489275

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

Structural Information

Molecular Formula
C18H14ClF2N3O2
SMILES
CC1=C([C@@H](N=C(N1)C2=NC=C(C=C2)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC
InChI
InChI=1S/C18H14ClF2N3O2/c1-9-15(18(25)26-2)16(12-5-3-10(20)7-13(12)19)24-17(23-9)14-6-4-11(21)8-22-14/h3-8,16H,1-2H3,(H,23,24)/t16-/m0/s1
InChIKey
NNWSXHCGEONLLE-INIZCTEOSA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(5-fluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.07425 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.08153 185.0
[M+Na]+ 400.06347 195.8
[M-H]- 376.06697 187.4
[M+NH4]+ 395.10807 193.2
[M+K]+ 416.03741 187.6
[M+H-H2O]+ 360.07151 172.8
[M+HCOO]- 422.07245 194.9
[M+CH3COO]- 436.08810 193.9
[M+Na-2H]- 398.04892 184.7
[M]+ 377.07370 185.0
[M]- 377.07480 185.0
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.