CID 489296

Butyl 4-(2-chlorophenyl)-6-methyl-2-(2-pyridyl)-1,4-dihydropyrimidine-5-carboxylate

Structural Information

Molecular Formula
C21H22ClN3O2
SMILES
CCCCOC(=O)C1=C(NC(=NC1C2=CC=CC=C2Cl)C3=CC=CC=N3)C
InChI
InChI=1S/C21H22ClN3O2/c1-3-4-13-27-21(26)18-14(2)24-20(17-11-7-8-12-23-17)25-19(18)15-9-5-6-10-16(15)22/h5-12,19H,3-4,13H2,1-2H3,(H,24,25)
InChIKey
GGVWHMKYNOYAMJ-UHFFFAOYSA-N
Compound name
butyl 4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

383.14005 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14733 192.2
[M+Na]+ 406.12927 199.7
[M-H]- 382.13277 196.0
[M+NH4]+ 401.17387 199.6
[M+K]+ 422.10321 191.8
[M+H-H2O]+ 366.13731 180.8
[M+HCOO]- 428.13825 203.2
[M+CH3COO]- 442.15390 216.5
[M+Na-2H]- 404.11472 193.1
[M]+ 383.13950 194.2
[M]- 383.14060 194.2
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