CID 2818305

333779-45-6

Structural Information

Molecular Formula

C₂₀H₂₀N₂O₃

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC4=C(C=C3)OCO4)C#N

InChI

InChI=1S/C20H20N2O3/c1-11-13(9-21)18(12-4-5-16-17(6-12)25-10-24-16)19-14(22-11)7-20(2,3)8-15(19)23/h4-6,18,22H,7-8,10H2,1-3H3

InChIKey

YRVJWAPWCXECOV-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 336.1474 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]+	337.154676	179.1
[M+Na]+	359.136618	191.5
[M-H]-	335.140124	184.6
[M+NH4]+	354.181223	192.8
[M+K]+	375.110558	183.4
[M+H-H2O]+	319.144660	165.4
[M+HCOO]-	381.145601	189.3
[M+CH3COO]-	395.161251	188.4
[M+Na-2H]-	357.122066	180.7
[M]+	336.14685142	173.9
[M]-	336.14794858	173.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.