CID 727637

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

Structural Information

Molecular Formula
C12H7BrN2OS
SMILES
C1=CC(=CC=C1C2=CSC3=C2C(=O)NC=N3)Br
InChI
InChI=1S/C12H7BrN2OS/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16)
InChIKey
MGLDBSICXJAWCJ-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

15
Patents

305.94626 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.95354 148.8
[M+Na]+ 328.93548 165.1
[M-H]- 304.93898 157.1
[M+NH4]+ 323.98008 168.6
[M+K]+ 344.90942 151.5
[M+H-H2O]+ 288.94352 149.5
[M+HCOO]- 350.94446 165.7
[M+CH3COO]- 364.96011 164.5
[M+Na-2H]- 326.92093 155.6
[M]+ 305.94571 170.7
[M]- 305.94681 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe