CID 489276

Schembl13886911

Structural Information

Molecular Formula
C18H14Cl2FN3O2
SMILES
CC1=C([C@@H](N=C(N1)C2=C(C=CC=N2)Cl)C3=C(C=C(C=C3)F)Cl)C(=O)OC
InChI
InChI=1S/C18H14Cl2FN3O2/c1-9-14(18(25)26-2)15(11-6-5-10(21)8-13(11)20)24-17(23-9)16-12(19)4-3-7-22-16/h3-8,15H,1-2H3,(H,23,24)/t15-/m0/s1
InChIKey
JCAJYIMKCNOCGC-HNNXBMFYSA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3-chloropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

393.0447 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.05198 185.5
[M+Na]+ 416.03392 196.4
[M-H]- 392.03742 188.4
[M+NH4]+ 411.07852 193.6
[M+K]+ 432.00786 188.0
[M+H-H2O]+ 376.04196 174.6
[M+HCOO]- 438.04290 191.4
[M+CH3COO]- 452.05855 194.3
[M+Na-2H]- 414.01937 185.3
[M]+ 393.04415 187.8
[M]- 393.04525 187.8
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