CID 489278

1579251-94-7

Structural Information

Molecular Formula
C16H13ClFN3O2S
SMILES
CC1=C([C@@H](N=C(N1)C2=NC=CS2)C3=C(C=C(C=C3)F)Cl)C(=O)OC
InChI
InChI=1S/C16H13ClFN3O2S/c1-8-12(16(22)23-2)13(10-4-3-9(18)7-11(10)17)21-14(20-8)15-19-5-6-24-15/h3-7,13H,1-2H3,(H,20,21)/t13-/m0/s1
InChIKey
QMZPEPRAOFNSQH-ZDUSSCGKSA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

71
Patents

365.0401 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.04738 179.3
[M+Na]+ 388.02932 190.3
[M-H]- 364.03282 183.8
[M+NH4]+ 383.07392 190.7
[M+K]+ 404.00326 182.8
[M+H-H2O]+ 348.03736 170.2
[M+HCOO]- 410.03830 187.3
[M+CH3COO]- 424.05395 189.3
[M+Na-2H]- 386.01477 176.1
[M]+ 365.03955 182.5
[M]- 365.04065 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe