CID 489293

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

Structural Information

Molecular Formula
C20H18ClN3O3
SMILES
CC1=C(C(N=C(N1C(=O)C)C2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)OC
InChI
InChI=1S/C20H18ClN3O3/c1-12-17(20(26)27-3)18(14-8-4-5-9-15(14)21)23-19(24(12)13(2)25)16-10-6-7-11-22-16/h4-11,18H,1-3H3
InChIKey
XFSHCTXBZHDORK-UHFFFAOYSA-N
Compound name
methyl 1-acetyl-4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-4H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

383.10367 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11095 188.7
[M+Na]+ 406.09289 197.9
[M-H]- 382.09639 194.8
[M+NH4]+ 401.13749 197.0
[M+K]+ 422.06683 191.8
[M+H-H2O]+ 366.10093 177.7
[M+HCOO]- 428.10187 201.0
[M+CH3COO]- 442.11752 218.9
[M+Na-2H]- 404.07834 188.9
[M]+ 383.10312 192.8
[M]- 383.10422 192.8
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

patents stripe