CID 14528785

127693-22-5

Structural Information

Molecular Formula

C₁₀H₁₂BrN

SMILES

CN1CCC2=C(C1)C=CC=C2Br

InChI

InChI=1S/C10H12BrN/c1-12-6-5-9-8(7-12)3-2-4-10(9)11/h2-4H,5-7H2,1H3

InChIKey

QEJKVWQQIKRFRM-UHFFFAOYSA-N

Compound name

5-bromo-2-methyl-3,4-dihydro-1H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 225.0153 Da
Monoisotopic Mass: 2.5
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]+	226.02258	141.6
[M+Na]+	248.00452	152.9
[M-H]-	224.00802	147.3
[M+NH4]+	243.04912	163.5
[M+K]+	263.97846	141.9
[M+H-H2O]+	208.01256	141.7
[M+HCOO]-	270.01350	159.4
[M+CH3COO]-	284.02915	156.3
[M+Na-2H]-	245.98997	150.0
[M]+	225.01475	157.9
[M]-	225.01585	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe