CID 89992807

1579518-76-5

Structural Information

Molecular Formula

C₁₄H₁₈BrNO₃

SMILES

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

InChI

InChI=1S/C14H18BrNO3/c1-14(2,3)19-13(18)16-5-4-9-6-10(17)7-12(15)11(9)8-16/h6-7,17H,4-5,8H2,1-3H3

InChIKey

LHCHYFYHORWCPU-UHFFFAOYSA-N

Compound name

tert-butyl 8-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 327.047 Da
Monoisotopic Mass: 3.0
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]+	328.054276	169.0
[M+Na]+	350.036218	179.0
[M-H]-	326.039724	173.3
[M+NH4]+	345.080823	186.4
[M+K]+	366.010158	168.1
[M+H-H2O]+	310.044260	168.8
[M+HCOO]-	372.045201	182.1
[M+CH3COO]-	386.060851	201.9
[M+Na-2H]-	348.021666	173.7
[M]+	327.04645142	187.2
[M]-	327.04754858	187.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe