CID 3793269

618075-71-1

Structural Information

Molecular Formula
C18H19BrN2O4S
SMILES
CCC1C(=O)N2C(C(=C(N=C2S1)C)C(=O)OC)C3=C(C=CC(=C3)Br)OC
InChI
InChI=1S/C18H19BrN2O4S/c1-5-13-16(22)21-15(11-8-10(19)6-7-12(11)24-3)14(17(23)25-4)9(2)20-18(21)26-13/h6-8,13,15H,5H2,1-4H3
InChIKey
GSDZNLHIGOLTGL-UHFFFAOYSA-N
Compound name
methyl 5-(5-bromo-2-methoxyphenyl)-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

438.0249 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.03218 185.4
[M+Na]+ 461.01412 198.3
[M-H]- 437.01762 193.8
[M+NH4]+ 456.05872 200.6
[M+K]+ 476.98806 186.6
[M+H-H2O]+ 421.02216 184.8
[M+HCOO]- 483.02310 196.9
[M+CH3COO]- 497.03875 223.8
[M+Na-2H]- 458.99957 184.0
[M]+ 438.02435 210.7
[M]- 438.02545 210.7
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.