CID 6477481

Nsc670347

Structural Information

Molecular Formula

C₂₂H₂₀O₃

SMILES

COC(=O)C1=CC=CC=C1/C=C\2/CC3=C(C2=O)C4=C(CCCC4)C=C3

InChI

InChI=1S/C22H20O3/c1-25-22(24)19-9-5-3-7-15(19)12-17-13-16-11-10-14-6-2-4-8-18(14)20(16)21(17)23/h3,5,7,9-12H,2,4,6,8,13H2,1H3/b17-12-

InChIKey

BAQAPUWGGVBWDQ-ATVHPVEESA-N

Compound name

methyl 2-[(Z)-(1-oxo-6,7,8,9-tetrahydro-3H-cyclopenta[a]naphthalen-2-ylidene)methyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 332.14124 Da
Monoisotopic Mass: 5.0
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]+	333.148516	179.1
[M+Na]+	355.130458	185.7
[M-H]-	331.133964	187.0
[M+NH4]+	350.175063	196.5
[M+K]+	371.104398	179.8
[M+H-H2O]+	315.138500	171.5
[M+HCOO]-	377.139441	196.7
[M+CH3COO]-	391.155091	189.7
[M+Na-2H]-	353.115906	179.1
[M]+	332.14069142	177.6
[M]-	332.14178858	177.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.