CID 58678748

2-bromo-1-(isoquinolin-1-yl)ethan-1-one

Structural Information

Molecular Formula
C11H8BrNO
SMILES
C1=CC=C2C(=C1)C=CN=C2C(=O)CBr
InChI
InChI=1S/C11H8BrNO/c12-7-10(14)11-9-4-2-1-3-8(9)5-6-13-11/h1-6H,7H2
InChIKey
NANYLNYMOOKXSH-UHFFFAOYSA-N
Compound name
2-bromo-1-isoquinolin-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

248.97893 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.986206 144.6
[M+Na]+ 271.968148 156.3
[M-H]- 247.971654 150.4
[M+NH4]+ 267.012753 165.1
[M+K]+ 287.942088 145.1
[M+H-H2O]+ 231.976190 144.3
[M+HCOO]- 293.977131 164.1
[M+CH3COO]- 307.992781 190.5
[M+Na-2H]- 269.953596 153.9
[M]+ 248.97838142 163.6
[M]- 248.97947858 163.6
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