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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.017496	148.2
[M+Na]+	275.999438	158.9
[M-H]-	252.002944	153.7
[M+NH4]+	271.044043	168.8
[M+K]+	291.973378	148.0
[M+H-H2O]+	236.007480	148.0
[M+HCOO]-	298.008421	165.0
[M+CH3COO]-	312.024071	191.6
[M+Na-2H]-	273.984886	154.8
[M]+	253.00967142	164.8
[M]-	253.01076858	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe