CID 489285

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

Structural Information

Molecular Formula
C20H20ClN3O4
SMILES
COC(C1=C(C(N=C(N1)C2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)OC)OC
InChI
InChI=1S/C20H20ClN3O4/c1-26-19(25)15-16(12-8-4-5-9-13(12)21)23-18(14-10-6-7-11-22-14)24-17(15)20(27-2)28-3/h4-11,16,20H,1-3H3,(H,23,24)
InChIKey
MYTJITXYQMYLAA-UHFFFAOYSA-N
Compound name
methyl 4-(2-chlorophenyl)-6-(dimethoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.11423 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.12151 191.5
[M+Na]+ 424.10345 198.7
[M-H]- 400.10695 195.8
[M+NH4]+ 419.14805 198.0
[M+K]+ 440.07739 193.2
[M+H-H2O]+ 384.11149 180.3
[M+HCOO]- 446.11243 202.4
[M+CH3COO]- 460.12808 218.8
[M+Na-2H]- 422.08890 192.3
[M]+ 401.11368 195.6
[M]- 401.11478 195.6
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.