CID 16750376

1-(7-bromo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

Structural Information

Molecular Formula
C11H12BrNO
SMILES
CC(=O)N1CCC2=C(C1)C=C(C=C2)Br
InChI
InChI=1S/C11H12BrNO/c1-8(14)13-5-4-9-2-3-11(12)6-10(9)7-13/h2-3,6H,4-5,7H2,1H3
InChIKey
TVMHENWABNGYNH-UHFFFAOYSA-N
Compound name
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

253.01022 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.01750 148.2
[M+Na]+ 275.99944 158.9
[M-H]- 252.00294 153.7
[M+NH4]+ 271.04404 168.8
[M+K]+ 291.97338 148.0
[M+H-H2O]+ 236.00748 148.0
[M+HCOO]- 298.00842 165.0
[M+CH3COO]- 312.02407 191.6
[M+Na-2H]- 273.98489 154.8
[M]+ 253.00967 164.8
[M]- 253.01077 164.8
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