CID 145905829

2377032-82-9

Structural Information

Molecular Formula
C12H7BrN2OS
SMILES
C1=CC(=CC(=C1)Br)C2=CSC3=C2C(=O)NC=N3
InChI
InChI=1S/C12H7BrN2OS/c13-8-3-1-2-7(4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16)
InChIKey
FZIGIGFELKOZOH-UHFFFAOYSA-N
Compound name
5-(3-bromophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.