CID 135854401

53826-75-8

Structural Information

Molecular Formula

C₆H₃BrN₂OS

SMILES

C1=C2C(=C(S1)Br)N=CNC2=O

InChI

InChI=1S/C6H3BrN2OS/c7-5-4-3(1-11-5)6(10)9-2-8-4/h1-2H,(H,8,9,10)

InChIKey

WDJANHNOGLGFJK-UHFFFAOYSA-N

Compound name

7-bromo-3H-thieno[3,4-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 229.91495 Da
Monoisotopic Mass: 1.4
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]+	230.92223	127.0
[M+Na]+	252.90417	143.8
[M-H]-	228.90767	132.3
[M+NH4]+	247.94877	149.8
[M+K]+	268.87811	131.5
[M+H-H2O]+	212.91221	128.4
[M+HCOO]-	274.91315	144.3
[M+CH3COO]-	288.92880	143.9
[M+Na-2H]-	250.88962	135.2
[M]+	229.91440	148.8
[M]-	229.91550	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe