CID 24709540

2-bromo-3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one

Structural Information

Molecular Formula
C14H18BrNO
SMILES
CC(C)C(C(=O)N1CCC2=CC=CC=C2C1)Br
InChI
InChI=1S/C14H18BrNO/c1-10(2)13(15)14(17)16-8-7-11-5-3-4-6-12(11)9-16/h3-6,10,13H,7-9H2,1-2H3
InChIKey
HVJYVTAVVRRXSJ-UHFFFAOYSA-N
Compound name
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.0572 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.06448 162.9
[M+Na]+ 318.04642 171.0
[M-H]- 294.04992 167.7
[M+NH4]+ 313.09102 181.4
[M+K]+ 334.02036 160.2
[M+H-H2O]+ 278.05446 162.2
[M+HCOO]- 340.05540 176.8
[M+CH3COO]- 354.07105 200.6
[M+Na-2H]- 316.03187 166.3
[M]+ 295.05665 178.9
[M]- 295.05775 178.9
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

No patent data available for this compound.