CID 10538586

216064-48-1

Structural Information

Molecular Formula

C₁₄H₁₉NO₃

SMILES

CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC=C2O

InChI

InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-8-7-11-10(9-15)5-4-6-12(11)16/h4-6,16H,7-9H2,1-3H3

InChIKey

HOTHBGIMLRDQNB-UHFFFAOYSA-N

Compound name

tert-butyl 5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 255
Patents: 249.13649 Da
Monoisotopic Mass: 2.3
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]+	250.143766	158.0
[M+Na]+	272.125708	164.6
[M-H]-	248.129214	159.5
[M+NH4]+	267.170313	174.7
[M+K]+	288.099648	162.2
[M+H-H2O]+	232.133750	151.7
[M+HCOO]-	294.134691	173.3
[M+CH3COO]-	308.150341	191.4
[M+Na-2H]-	270.111156	162.7
[M]+	249.13594142	157.4
[M]-	249.13703858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe