CID 22061016

171049-41-5

Structural Information

Molecular Formula

C₁₄H₂₀N₂O₂

SMILES

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

InChI

InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3

InChIKey

AGRBXKCSGCUXST-UHFFFAOYSA-N

Compound name

tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 586
Patents: 248.15248 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]+	249.159756	159.1
[M+Na]+	271.141698	165.3
[M-H]-	247.145204	161.4
[M+NH4]+	266.186303	175.9
[M+K]+	287.115638	162.8
[M+H-H2O]+	231.149740	152.3
[M+HCOO]-	293.150681	176.1
[M+CH3COO]-	307.166331	196.2
[M+Na-2H]-	269.127146	163.5
[M]+	248.15193142	157.1
[M]-	248.15302858	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe