CID 2898163

Enamine_000876

Structural Information

Molecular Formula

C₂₀H₂₅NO₂

SMILES

CC1(C2(CCC1(CC2=O)C(=O)N3CCC4=CC=CC=C4C3)C)C

InChI

InChI=1S/C20H25NO2/c1-18(2)19(3)9-10-20(18,12-16(19)22)17(23)21-11-8-14-6-4-5-7-15(14)13-21/h4-7H,8-13H2,1-3H3

InChIKey

GDTCGBFQPMGYMU-UHFFFAOYSA-N

Compound name

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 311.18854 Da
Monoisotopic Mass: 2.6
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]+	312.195816	176.7
[M+Na]+	334.177758	184.8
[M-H]-	310.181264	182.2
[M+NH4]+	329.222363	202.0
[M+K]+	350.151698	179.4
[M+H-H2O]+	294.185800	170.2
[M+HCOO]-	356.186741	191.1
[M+CH3COO]-	370.202391	187.5
[M+Na-2H]-	332.163206	177.7
[M]+	311.18799142	175.2
[M]-	311.18908858	175.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.