CID 57649508

960289-04-7

Structural Information

Molecular Formula
C7H4BrNOS
SMILES
C1=CNC(=O)C2=C1C=C(S2)Br
InChI
InChI=1S/C7H4BrNOS/c8-5-3-4-1-2-9-7(10)6(4)11-5/h1-3H,(H,9,10)
InChIKey
QBRRKBBDPKCJFZ-UHFFFAOYSA-N
Compound name
2-bromo-6H-thieno[2,3-c]pyridin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

228.9197 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.926976 128.9
[M+Na]+ 251.908918 145.3
[M-H]- 227.912424 135.4
[M+NH4]+ 246.953523 153.1
[M+K]+ 267.882858 132.9
[M+H-H2O]+ 211.916960 130.8
[M+HCOO]- 273.917901 147.0
[M+CH3COO]- 287.933551 146.1
[M+Na-2H]- 249.894366 136.6
[M]+ 228.91915142 150.6
[M]- 228.92024858 150.6
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

patents stripe