CID 489303

Bay 39-5493

Structural Information

Molecular Formula
C17H17ClFN3O2S
SMILES
CCOC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Cl)C3=NCCS3)C
InChI
InChI=1S/C17H17ClFN3O2S/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/h4-5,8,14H,3,6-7H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKey
SNCIIUAIZISCDE-AWEZNQCLSA-N
Compound name
ethyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.0714 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.07868 184.7
[M+Na]+ 404.06062 194.3
[M-H]- 380.06412 188.6
[M+NH4]+ 399.10522 195.5
[M+K]+ 420.03456 186.9
[M+H-H2O]+ 364.06866 175.5
[M+HCOO]- 426.06960 191.0
[M+CH3COO]- 440.08525 193.8
[M+Na-2H]- 402.04607 180.2
[M]+ 381.07085 186.9
[M]- 381.07195 186.9
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

No patent data available for this compound.