CID 16750376

937591-28-1

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: 23
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]+	254.01750	145.4
[M+Na]+	275.99944	149.2
[M+NH4]+	271.04404	150.9
[M+K]+	291.97338	148.7
[M-H]-	252.00294	146.2
[M+Na-2H]-	273.98489	148.4
[M]+	253.00967	145.0
[M]-	253.01077	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe