CID 941274

554423-45-9

Structural Information

Molecular Formula

C₁₃H₁₁ClO₂

SMILES

C1CC2=CC3=C(C=C2C1)OC(=O)C=C3CCl

InChI

InChI=1S/C13H11ClO2/c14-7-10-6-13(15)16-12-5-9-3-1-2-8(9)4-11(10)12/h4-6H,1-3,7H2

InChIKey

CLYZMBMCOYONIP-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 234.04475 Da
Monoisotopic Mass: 2.7
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]+	235.05203	147.6
[M+Na]+	257.03397	159.1
[M-H]-	233.03747	154.2
[M+NH4]+	252.07857	169.5
[M+K]+	273.00791	154.6
[M+H-H2O]+	217.04201	143.0
[M+HCOO]-	279.04295	165.0
[M+CH3COO]-	293.05860	161.9
[M+Na-2H]-	255.01942	154.3
[M]+	234.04420	151.9
[M]-	234.04530	151.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.