CID 4984208

617696-66-9

Structural Information

Molecular Formula
C17H17BrN2O3S
SMILES
CCC1C(=O)N2C(C(=C(N=C2S1)C)C(=O)OC)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H17BrN2O3S/c1-4-12-15(21)20-14(10-5-7-11(18)8-6-10)13(16(22)23-3)9(2)19-17(20)24-12/h5-8,12,14H,4H2,1-3H3
InChIKey
PIZRPDPHLKSFFY-UHFFFAOYSA-N
Compound name
methyl 5-(4-bromophenyl)-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

408.01434 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.02162 178.9
[M+Na]+ 431.00356 191.9
[M-H]- 407.00706 187.3
[M+NH4]+ 426.04816 195.3
[M+K]+ 446.97750 179.8
[M+H-H2O]+ 391.01160 178.5
[M+HCOO]- 453.01254 190.7
[M+CH3COO]- 467.02819 217.9
[M+Na-2H]- 428.98901 178.4
[M]+ 408.01379 202.3
[M]- 408.01489 202.3
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.