CID 3722491

617698-54-1

Structural Information

Molecular Formula
C17H17ClN2O3S
SMILES
CCC1C(=O)N2C(C(=C(N=C2S1)C)C(=O)OC)C3=CC=CC=C3Cl
InChI
InChI=1S/C17H17ClN2O3S/c1-4-12-15(21)20-14(10-7-5-6-8-11(10)18)13(16(22)23-3)9(2)19-17(20)24-12/h5-8,12,14H,4H2,1-3H3
InChIKey
PDHMKESVKMMDJA-UHFFFAOYSA-N
Compound name
methyl 5-(2-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.06485 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07213 182.8
[M+Na]+ 387.05407 193.6
[M-H]- 363.05757 188.6
[M+NH4]+ 382.09867 197.8
[M+K]+ 403.02801 187.8
[M+H-H2O]+ 347.06211 176.2
[M+HCOO]- 409.06305 191.6
[M+CH3COO]- 423.07870 213.6
[M+Na-2H]- 385.03952 179.6
[M]+ 364.06430 189.8
[M]- 364.06540 189.8
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

No patent data available for this compound.