CID 2452044

5-(4-bromophenyl)-2-(chloromethyl)-3h,4h-thieno[2,3-d]pyrimidin-4-one

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 158.4
[M+Na]+ 376.91212 175.7
[M-H]- 352.91562 166.6
[M+NH4]+ 371.95672 177.4
[M+K]+ 392.88606 160.5
[M+H-H2O]+ 336.92016 159.4
[M+HCOO]- 398.92110 170.4
[M+CH3COO]- 412.93675 173.5
[M+Na-2H]- 374.89757 163.7
[M]+ 353.92235 182.7
[M]- 353.92345 182.7
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.