CID 2452044

733030-48-3

Structural Information

Molecular Formula
C13H8BrClN2OS
SMILES
C1=CC(=CC=C1C2=CSC3=C2C(=O)NC(=N3)CCl)Br
InChI
InChI=1S/C13H8BrClN2OS/c14-8-3-1-7(2-4-8)9-6-19-13-11(9)12(18)16-10(5-15)17-13/h1-4,6H,5H2,(H,16,17,18)
InChIKey
GNYVDNGHQNRGLG-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.9229 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.93018 160.7
[M+Na]+ 376.91212 168.0
[M+NH4]+ 371.95672 166.3
[M+K]+ 392.88606 165.5
[M-H]- 352.91562 162.9
[M+Na-2H]- 374.89757 165.8
[M]+ 353.92235 162.0
[M]- 353.92345 162.0
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.