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]+ 249.98621 144.6
[M+Na]+ 271.96815 156.3
[M-H]- 247.97165 150.4
[M+NH4]+ 267.01275 165.1
[M+K]+ 287.94209 145.1
[M+H-H2O]+ 231.97619 144.3
[M+HCOO]- 293.97713 164.1
[M+CH3COO]- 307.99278 190.5
[M+Na-2H]- 269.95360 153.9
[M]+ 248.97838 163.6
[M]- 248.97948 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