CID 5893814

609796-18-1

Structural Information

Molecular Formula
C24H21BrN2O3S2
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)SC)C(=O)/C(=C/C4=CC(=CC=C4)Br)/S2)C
InChI
InChI=1S/C24H21BrN2O3S2/c1-4-30-23(29)20-14(2)26-24-27(21(20)16-8-10-18(31-3)11-9-16)22(28)19(32-24)13-15-6-5-7-17(25)12-15/h5-13,21H,4H2,1-3H3/b19-13-
InChIKey
NCBJYCMXDIYGIZ-UYRXBGFRSA-N
Compound name
ethyl (2Z)-2-[(3-bromophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-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

528.0177 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.02498 199.9
[M+Na]+ 551.00692 214.0
[M-H]- 527.01042 211.1
[M+NH4]+ 546.05152 212.0
[M+K]+ 566.98086 199.3
[M+H-H2O]+ 511.01496 199.3
[M+HCOO]- 573.01590 209.0
[M+CH3COO]- 587.03155 211.5
[M+Na-2H]- 548.99237 199.3
[M]+ 528.01715 225.9
[M]- 528.01825 225.9
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.