CID 69561216

441065-34-5

Structural Information

Molecular Formula

C₁₅H₂₁NO₃

SMILES

CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC=C2CO

InChI

InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-8-7-13-11(9-16)5-4-6-12(13)10-17/h4-6,17H,7-10H2,1-3H3

InChIKey

FFIPQWOPKSEGKY-UHFFFAOYSA-N

Compound name

tert-butyl 5-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 263.15213 Da
Monoisotopic Mass: 1.8
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]+	264.159406	162.7
[M+Na]+	286.141348	168.8
[M-H]-	262.144854	164.0
[M+NH4]+	281.185953	178.7
[M+K]+	302.115288	166.2
[M+H-H2O]+	246.149390	156.2
[M+HCOO]-	308.150331	177.7
[M+CH3COO]-	322.165981	194.5
[M+Na-2H]-	284.126796	166.8
[M]+	263.15158142	162.4
[M]-	263.15267858	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe