CID 1726241

7-[(4-chlorobenzyl)oxy]-8-hexyl-2,3-dihydrocyclopenta[c]chromen-4(1h)-one

Structural Information

Molecular Formula

C₂₅H₂₇ClO₃

SMILES

CCCCCCC1=CC2=C(C=C1OCC3=CC=C(C=C3)Cl)OC(=O)C4=C2CCC4

InChI

InChI=1S/C25H27ClO3/c1-2-3-4-5-7-18-14-22-20-8-6-9-21(20)25(27)29-24(22)15-23(18)28-16-17-10-12-19(26)13-11-17/h10-15H,2-9,16H2,1H3

InChIKey

GTHKUHBCSVOOPA-UHFFFAOYSA-N

Compound name

7-[(4-chlorophenyl)methoxy]-8-hexyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 410.1649 Da
Monoisotopic Mass: 7.4
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]+	411.172176	202.5
[M+Na]+	433.154118	211.3
[M-H]-	409.157624	211.1
[M+NH4]+	428.198723	216.8
[M+K]+	449.128058	204.6
[M+H-H2O]+	393.162160	194.5
[M+HCOO]-	455.163101	216.8
[M+CH3COO]-	469.178751	212.5
[M+Na-2H]-	431.139566	202.9
[M]+	410.16435142	210.3
[M]-	410.16544858	210.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.