CID 489290

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

Structural Information

Molecular Formula
C19H18ClN3O2
SMILES
CC1=C(C(N=C(N1C)C2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)OC
InChI
InChI=1S/C19H18ClN3O2/c1-12-16(19(24)25-3)17(13-8-4-5-9-14(13)20)22-18(23(12)2)15-10-6-7-11-21-15/h4-11,17H,1-3H3
InChIKey
QIMFPABZCMYKEE-UHFFFAOYSA-N
Compound name
methyl 4-(2-chlorophenyl)-1,6-dimethyl-2-pyridin-2-yl-4H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.10876 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11604 183.6
[M+Na]+ 378.09798 193.4
[M-H]- 354.10148 189.5
[M+NH4]+ 373.14258 193.2
[M+K]+ 394.07192 186.7
[M+H-H2O]+ 338.10602 172.5
[M+HCOO]- 400.10696 196.7
[M+CH3COO]- 414.12261 193.6
[M+Na-2H]- 376.08343 185.1
[M]+ 355.10821 187.2
[M]- 355.10931 187.2
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

No patent data available for this compound.