CID 489280

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

Structural Information

Molecular Formula
C20H19ClN6O3
SMILES
COC(=O)C1=C(NC(=NC1C2=CC=CC=C2Cl)C3=CC=CC=N3)COCCN=[N+]=[N-]
InChI
InChI=1S/C20H19ClN6O3/c1-29-20(28)17-16(12-30-11-10-24-27-22)25-19(15-8-4-5-9-23-15)26-18(17)13-6-2-3-7-14(13)21/h2-9,18H,10-12H2,1H3,(H,25,26)
InChIKey
ZIWORWZMMSMAMI-UHFFFAOYSA-N
Compound name
methyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.12073 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.12801 200.9
[M+Na]+ 449.10995 205.8
[M-H]- 425.11345 207.0
[M+NH4]+ 444.15455 206.0
[M+K]+ 465.08389 194.6
[M+H-H2O]+ 409.11799 192.6
[M+HCOO]- 471.11893 218.9
[M+CH3COO]- 485.13458 225.4
[M+Na-2H]- 447.09540 207.4
[M]+ 426.12018 201.5
[M]- 426.12128 201.5
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.