CID 489291

1(4h)-pyrimidineacetic acid, 4-(2-chlorophenyl)-5-(methoxycarbonyl)-6-methyl-2-(2-pyridinyl)-, methyl ester

Structural Information

Molecular Formula
C21H20ClN3O4
SMILES
CC1=C(C(N=C(N1CC(=O)OC)C2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)OC
InChI
InChI=1S/C21H20ClN3O4/c1-13-18(21(27)29-3)19(14-8-4-5-9-15(14)22)24-20(16-10-6-7-11-23-16)25(13)12-17(26)28-2/h4-11,19H,12H2,1-3H3
InChIKey
POEOYRNVQNLNTM-UHFFFAOYSA-N
Compound name
methyl 4-(2-chlorophenyl)-1-(2-methoxy-2-oxoethyl)-6-methyl-2-pyridin-2-yl-4H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.11423 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.12151 195.6
[M+Na]+ 436.10345 204.1
[M-H]- 412.10695 201.5
[M+NH4]+ 431.14805 202.5
[M+K]+ 452.07739 198.6
[M+H-H2O]+ 396.11149 184.2
[M+HCOO]- 458.11243 207.8
[M+CH3COO]- 472.12808 223.9
[M+Na-2H]- 434.08890 195.4
[M]+ 413.11368 201.4
[M]- 413.11478 201.4
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.