CID 5944002

609795-98-4

Structural Information

Molecular Formula
C25H21BrN2O5S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)C(=O)OC)C(=O)/C(=C/C4=CC(=CC=C4)Br)/S2)C
InChI
InChI=1S/C25H21BrN2O5S/c1-4-33-24(31)20-14(2)27-25-28(21(20)16-8-10-17(11-9-16)23(30)32-3)22(29)19(34-25)13-15-6-5-7-18(26)12-15/h5-13,21H,4H2,1-3H3/b19-13-
InChIKey
YNMTXMWABYWKDJ-UYRXBGFRSA-N
Compound name
ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-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

540.03546 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.04274 206.6
[M+Na]+ 563.02468 211.7
[M+NH4]+ 558.06928 208.6
[M+K]+ 578.99862 211.0
[M-H]- 539.02818 208.7
[M+Na-2H]- 561.01013 209.7
[M]+ 540.03491 207.2
[M]- 540.03601 207.2
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.