CID 5279958

3-(4-oxo-7-phenyl-spiro[chromane-2,1'-cyclohexane]-3-yl)propanenitrile

Structural Information

Molecular Formula

C₂₃H₂₃NO₂

SMILES

C1CCC2(CC1)C(C(=O)C3=C(O2)C=C(C=C3)C4=CC=CC=C4)CCC#N

InChI

InChI=1S/C23H23NO2/c24-15-7-10-20-22(25)19-12-11-18(17-8-3-1-4-9-17)16-21(19)26-23(20)13-5-2-6-14-23/h1,3-4,8-9,11-12,16,20H,2,5-7,10,13-14H2

InChIKey

ATHUYEOTFYHPOO-UHFFFAOYSA-N

Compound name

3-(4-oxo-7-phenylspiro[3H-chromene-2,1'-cyclohexane]-3-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 345.17288 Da
Monoisotopic Mass: 4.7
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]+	346.180156	186.2
[M+Na]+	368.162098	195.5
[M-H]-	344.165604	193.2
[M+NH4]+	363.206703	199.3
[M+K]+	384.136038	185.5
[M+H-H2O]+	328.170140	170.7
[M+HCOO]-	390.171081	198.2
[M+CH3COO]-	404.186731	194.3
[M+Na-2H]-	366.147546	189.1
[M]+	345.17233142	177.3
[M]-	345.17342858	177.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe