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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.