CID 16429145

617696-89-6

Structural Information

Molecular Formula
C26H19BrN2O3S2
SMILES
CC1=C(C(N2C(=O)/C(=C\C3=CC=C(C=C3)Br)/SC2=N1)C4=CC=CS4)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C26H19BrN2O3S2/c1-16-22(25(31)32-15-18-6-3-2-4-7-18)23(20-8-5-13-33-20)29-24(30)21(34-26(29)28-16)14-17-9-11-19(27)12-10-17/h2-14,23H,15H2,1H3/b21-14+
InChIKey
DSIJPWDLZMYJKO-KGENOOAVSA-N
Compound name
benzyl (2E)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.0021 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.00938 209.7
[M+Na]+ 572.99132 225.0
[M-H]- 548.99482 225.0
[M+NH4]+ 568.03592 222.6
[M+K]+ 588.96526 211.3
[M+H-H2O]+ 532.99936 210.4
[M+HCOO]- 595.00030 222.1
[M+CH3COO]- 609.01595 221.9
[M+Na-2H]- 570.97677 208.6
[M]+ 550.00155 235.9
[M]- 550.00265 235.9
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.