CID 854116

7-methyl-9-((4-vinylbenzyl)oxy)-2,3-dihydrocyclopenta(c)chromen-4(1h)-one

Structural Information

Molecular Formula

C₂₂H₂₀O₃

SMILES

CC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OCC4=CC=C(C=C4)C=C

InChI

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

InChIKey

YHROTRNOIVWLAG-UHFFFAOYSA-N

Compound name

9-[(4-ethenylphenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 332.14124 Da
Monoisotopic Mass: 4.9
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]+	333.148516	178.4
[M+Na]+	355.130458	188.2
[M-H]-	331.133964	188.1
[M+NH4]+	350.175063	195.1
[M+K]+	371.104398	183.1
[M+H-H2O]+	315.138500	170.8
[M+HCOO]-	377.139441	198.8
[M+CH3COO]-	391.155091	190.6
[M+Na-2H]-	353.115906	181.4
[M]+	332.14069142	182.3
[M]-	332.14178858	182.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.