CID 489261

Schembl10569020

Structural Information

Molecular Formula
C18H16ClN3O2
SMILES
CC1=C(C(N=C(N1)C2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)OC
InChI
InChI=1S/C18H16ClN3O2/c1-11-15(18(23)24-2)16(12-7-3-4-8-13(12)19)22-17(21-11)14-9-5-6-10-20-14/h3-10,16H,1-2H3,(H,21,22)
InChIKey
SMDOMPOHLXRRTR-UHFFFAOYSA-N
Compound name
methyl 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

4
Patents

341.0931 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.10038 179.0
[M+Na]+ 364.08232 187.9
[M-H]- 340.08582 183.4
[M+NH4]+ 359.12692 188.2
[M+K]+ 380.05626 180.6
[M+H-H2O]+ 324.09036 168.3
[M+HCOO]- 386.09130 191.1
[M+CH3COO]- 400.10695 188.4
[M+Na-2H]- 362.06777 181.5
[M]+ 341.09255 180.1
[M]- 341.09365 180.1
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