CID 727637

307512-24-9

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: 14
Patents: 305.94626 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	306.95354	148.7
[M+Na]+	328.93548	155.2
[M+NH4]+	323.98008	154.3
[M+K]+	344.90942	153.8
[M-H]-	304.93898	150.9
[M+Na-2H]-	326.92093	154.4
[M]+	305.94571	149.6
[M]-	305.94681	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe