CID 91666099

773033-36-6

Structural Information

Molecular Formula

C₁₁H₁₂BrNO₂

SMILES

COC(=O)C1CC2=C(CN1)C=CC(=C2)Br

InChI

InChI=1S/C11H12BrNO2/c1-15-11(14)10-5-8-4-9(12)3-2-7(8)6-13-10/h2-4,10,13H,5-6H2,1H3

InChIKey

XRRFEMZOTNXHPJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 269.00513 Da
Monoisotopic Mass: 2.0
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]+	270.012406	151.7
[M+Na]+	291.994348	161.8
[M-H]-	267.997854	155.9
[M+NH4]+	287.038953	170.9
[M+K]+	307.968288	150.5
[M+H-H2O]+	252.002390	151.5
[M+HCOO]-	314.003331	167.2
[M+CH3COO]-	328.018981	191.2
[M+Na-2H]-	289.979796	157.9
[M]+	269.00458142	167.9
[M]-	269.00567858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe