CID 24212573

853313-01-6

Structural Information

Molecular Formula

C₂₃H₂₁N₃O₄

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(O3)C4=CC(=CC=C4)[N+](=O)[O-])C#N

InChI

InChI=1S/C23H21N3O4/c1-13-16(12-24)21(22-17(25-13)10-23(2,3)11-18(22)27)20-8-7-19(30-20)14-5-4-6-15(9-14)26(28)29/h4-9,21,25H,10-11H2,1-3H3

InChIKey

OGMHHIOVJOBDGX-UHFFFAOYSA-N

Compound name

2,7,7-trimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 403.1532 Da
Monoisotopic Mass: 3.7
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]+	404.160476	203.9
[M+Na]+	426.142418	213.5
[M-H]-	402.145924	210.3
[M+NH4]+	421.187023	213.6
[M+K]+	442.116358	201.1
[M+H-H2O]+	386.150460	192.6
[M+HCOO]-	448.151401	216.6
[M+CH3COO]-	462.167051	226.1
[M+Na-2H]-	424.127866	204.3
[M]+	403.15265142	196.4
[M]-	403.15374858	196.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.