CID 165669838

2732245-17-7

Structural Information

Molecular Formula

C₁₆H₁₉NO₂

SMILES

CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC=C2C#C

InChI

InChI=1S/C16H19NO2/c1-5-12-7-6-8-13-11-17(10-9-14(12)13)15(18)19-16(2,3)4/h1,6-8H,9-11H2,2-4H3

InChIKey

IEXIZSXWPBNILD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.14157 Da
Monoisotopic Mass: 2.9
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]+	258.148846	163.7
[M+Na]+	280.130788	172.8
[M-H]-	256.134294	164.6
[M+NH4]+	275.175393	178.6
[M+K]+	296.104728	167.2
[M+H-H2O]+	240.138830	151.1
[M+HCOO]-	302.139771	174.5
[M+CH3COO]-	316.155421	202.8
[M+Na-2H]-	278.116236	166.3
[M]+	257.14102142	157.8
[M]-	257.14211858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.