CID 490024

Chembl4214974

Structural Information

Molecular Formula
C17H15ClFN3O2S
SMILES
CCOC(=O)C1=C(NC(=NC1C2=C(C=C(C=C2)F)Cl)C3=NC=CS3)C
InChI
InChI=1S/C17H15ClFN3O2S/c1-3-24-17(23)13-9(2)21-15(16-20-6-7-25-16)22-14(13)11-5-4-10(19)8-12(11)18/h4-8,14H,3H2,1-2H3,(H,21,22)
InChIKey
JIQRTJRFRXOOQE-UHFFFAOYSA-N
Compound name
ethyl 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

1
References

73
Patents

379.05576 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.06304 183.5
[M+Na]+ 402.04498 194.1
[M-H]- 378.04848 187.9
[M+NH4]+ 397.08958 194.4
[M+K]+ 418.01892 186.4
[M+H-H2O]+ 362.05302 174.2
[M+HCOO]- 424.05396 191.2
[M+CH3COO]- 438.06961 193.2
[M+Na-2H]- 400.03043 179.9
[M]+ 379.05521 187.1
[M]- 379.05631 187.1
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