CID 3852139

307548-94-3

Structural Information

Molecular Formula

C₁₆H₁₆O₄

SMILES

CC1=C(C=CC2=C1OC(=O)C3=C2CCC3)OCC(=O)C

InChI

InChI=1S/C16H16O4/c1-9(17)8-19-14-7-6-12-11-4-3-5-13(11)16(18)20-15(12)10(14)2/h6-7H,3-5,8H2,1-2H3

InChIKey

JLYIBZRYQJEBHZ-UHFFFAOYSA-N

Compound name

6-methyl-7-(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 272.10486 Da
Monoisotopic Mass: 2.4
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]+	273.112136	158.7
[M+Na]+	295.094078	168.5
[M-H]-	271.097584	165.4
[M+NH4]+	290.138683	178.1
[M+K]+	311.068018	166.3
[M+H-H2O]+	255.102120	153.1
[M+HCOO]-	317.103061	179.1
[M+CH3COO]-	331.118711	200.1
[M+Na-2H]-	293.079526	162.8
[M]+	272.10431142	163.8
[M]-	272.10540858	163.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.