CID 59463272

Tert-butyl 8-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₈BrNO₂

SMILES

CC(C)(C)OC(=O)N1CCC2=C(C1)C(=CC=C2)Br

InChI

InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-7-10-5-4-6-12(15)11(10)9-16/h4-6H,7-9H2,1-3H3

InChIKey

GKXSAKJDUDGJFB-UHFFFAOYSA-N

Compound name

tert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 311.0521 Da
Monoisotopic Mass: 3.3
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]+	312.059376	166.1
[M+Na]+	334.041318	176.0
[M-H]-	310.044824	171.5
[M+NH4]+	329.085923	184.7
[M+K]+	350.015258	165.4
[M+H-H2O]+	294.049360	165.8
[M+HCOO]-	356.050301	180.6
[M+CH3COO]-	370.065951	201.1
[M+Na-2H]-	332.026766	171.8
[M]+	311.05155142	184.4
[M]-	311.05264858	184.4

Literature stripe

literature stripe

Patent stripe

patents stripe