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]+ 365.072126 182.8
[M+Na]+ 387.054068 193.6
[M-H]- 363.057574 188.6
[M+NH4]+ 382.098673 197.8
[M+K]+ 403.028008 187.8
[M+H-H2O]+ 347.062110 176.2
[M+HCOO]- 409.063051 191.6
[M+CH3COO]- 423.078701 213.6
[M+Na-2H]- 385.039516 179.6
[M]+ 364.06430142 189.8
[M]- 364.06539858 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.