CID 489283

5-pyrimidinecarboxylic acid, 4-(2-chlorophenyl)-1,4-dihydro-2-(2-pyridinyl)-6-(trifluoromethyl)-, methyl ester

Structural Information

Molecular Formula
C18H13ClF3N3O2
SMILES
COC(=O)C1=C(NC(=NC1C2=CC=CC=C2Cl)C3=CC=CC=N3)C(F)(F)F
InChI
InChI=1S/C18H13ClF3N3O2/c1-27-17(26)13-14(10-6-2-3-7-11(10)19)24-16(12-8-4-5-9-23-12)25-15(13)18(20,21)22/h2-9,14H,1H3,(H,24,25)
InChIKey
SAFRLBFKXLAVPM-UHFFFAOYSA-N
Compound name
methyl 4-(2-chlorophenyl)-2-pyridin-2-yl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.06485 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.07213 187.6
[M+Na]+ 418.05407 197.1
[M-H]- 394.05757 188.3
[M+NH4]+ 413.09867 194.6
[M+K]+ 434.02801 188.9
[M+H-H2O]+ 378.06211 174.6
[M+HCOO]- 440.06305 194.9
[M+CH3COO]- 454.07870 215.5
[M+Na-2H]- 416.03952 189.3
[M]+ 395.06430 185.2
[M]- 395.06540 185.2
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.