CID 58416422

1904662-18-5

Structural Information

Molecular Formula

C₁₀H₁₂BrN

SMILES

CC1C2=C(CCN1)C=CC(=C2)Br

InChI

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

InChIKey

XACRZPKKWVBSHB-UHFFFAOYSA-N

Compound name

7-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 225.0153 Da
Monoisotopic Mass: 2.4
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	142.6
[M+Na]+	248.00452	153.4
[M-H]-	224.00802	146.9
[M+NH4]+	243.04912	163.8
[M+K]+	263.97846	141.4
[M+H-H2O]+	208.01256	142.8
[M+HCOO]-	270.01350	158.8
[M+CH3COO]-	284.02915	156.6
[M+Na-2H]-	245.98997	150.4
[M]+	225.01475	157.1
[M]-	225.01585	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe