CID 53408584

1260637-67-9

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₂

SMILES

CCOC(=O)C1C2=C(CCN1)C=C(C=C2)Br

InChI

InChI=1S/C12H14BrNO2/c1-2-16-12(15)11-10-4-3-9(13)7-8(10)5-6-14-11/h3-4,7,11,14H,2,5-6H2,1H3

InChIKey

YFUPIRKWBYJEDY-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.02078 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]+	284.028056	156.3
[M+Na]+	306.009998	166.0
[M-H]-	282.013504	160.3
[M+NH4]+	301.054603	175.0
[M+K]+	321.983938	154.5
[M+H-H2O]+	266.018040	155.9
[M+HCOO]-	328.018981	171.5
[M+CH3COO]-	342.034631	194.0
[M+Na-2H]-	303.995446	161.9
[M]+	283.02023142	172.8
[M]-	283.02132858	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.