CID 24212567

853312-73-9

Structural Information

Molecular Formula

C₂₅H₂₆N₂O₃

SMILES

CCOC1=CC=CC=C1C2=CC=C(O2)C3C(=C(NC4=C3C(=O)CC(C4)(C)C)C)C#N

InChI

InChI=1S/C25H26N2O3/c1-5-29-20-9-7-6-8-16(20)21-10-11-22(30-21)23-17(14-26)15(2)27-18-12-25(3,4)13-19(28)24(18)23/h6-11,23,27H,5,12-13H2,1-4H3

InChIKey

BSCPZPZXLIXXNN-UHFFFAOYSA-N

Compound name

4-[5-(2-ethoxyphenyl)furan-2-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: 402.19434 Da
Monoisotopic Mass: 4.2
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]+	403.201616	200.1
[M+Na]+	425.183558	211.5
[M-H]-	401.187064	206.7
[M+NH4]+	420.228163	211.3
[M+K]+	441.157498	202.2
[M+H-H2O]+	385.191600	184.9
[M+HCOO]-	447.192541	212.1
[M+CH3COO]-	461.208191	208.0
[M+Na-2H]-	423.169006	198.1
[M]+	402.19379142	195.9
[M]-	402.19488858	195.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.