CID 18326427

41102-02-7

Structural Information

Molecular Formula

C₆H₃BrN₂O₂S

SMILES

C1=C(C2=C(S1)C(=O)NC(=O)N2)Br

InChI

InChI=1S/C6H3BrN2O2S/c7-2-1-12-4-3(2)8-6(11)9-5(4)10/h1H,(H2,8,9,10,11)

InChIKey

XTTGKZVCJRAADD-UHFFFAOYSA-N

Compound name

7-bromo-1H-thieno[3,2-d]pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 104
Patents: 245.90987 Da
Monoisotopic Mass: 1.1
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]+	246.917146	129.9
[M+Na]+	268.899088	146.9
[M-H]-	244.902594	134.1
[M+NH4]+	263.943693	151.5
[M+K]+	284.873028	133.6
[M+H-H2O]+	228.907130	131.5
[M+HCOO]-	290.908071	146.0
[M+CH3COO]-	304.923721	146.2
[M+Na-2H]-	266.884536	137.0
[M]+	245.90932142	150.9
[M]-	245.91041858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe