CID 489282

4-pyrimidinepropanoic acid, 6-(2-chlorophenyl)-3,6-dihydro-5-(methoxycarbonyl)-2-(2-pyridinyl)-, methyl ester

Structural Information

Molecular Formula
C21H20ClN3O4
SMILES
COC(=O)CCC1=C(C(N=C(N1)C2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)OC
InChI
InChI=1S/C21H20ClN3O4/c1-28-17(26)11-10-15-18(21(27)29-2)19(13-7-3-4-8-14(13)22)25-20(24-15)16-9-5-6-12-23-16/h3-9,12,19H,10-11H2,1-2H3,(H,24,25)
InChIKey
WVGVQOOTOCSQMP-UHFFFAOYSA-N
Compound name
methyl 4-(2-chlorophenyl)-6-(3-methoxy-3-oxopropyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.11423 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.12151 195.4
[M+Na]+ 436.10345 202.5
[M-H]- 412.10695 199.6
[M+NH4]+ 431.14805 201.4
[M+K]+ 452.07739 196.2
[M+H-H2O]+ 396.11149 184.1
[M+HCOO]- 458.11243 206.1
[M+CH3COO]- 472.12808 220.3
[M+Na-2H]- 434.08890 195.7
[M]+ 413.11368 199.0
[M]- 413.11478 199.0
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.