CID 99220

10496-51-2

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

C1CCC(=O)C(=CC2=CC=CO2)C1

InChI

InChI=1S/C11H12O2/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10/h3,5,7-8H,1-2,4,6H2

InChIKey

XLILSZDCLCSYMR-UHFFFAOYSA-N

Compound name

2-(furan-2-ylmethylidene)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 176.08372 Da
Monoisotopic Mass: 2.1
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]+	177.090996	136.8
[M+Na]+	199.072938	143.2
[M-H]-	175.076444	143.7
[M+NH4]+	194.117543	157.1
[M+K]+	215.046878	141.7
[M+H-H2O]+	159.080980	131.0
[M+HCOO]-	221.081921	158.6
[M+CH3COO]-	235.097571	176.8
[M+Na-2H]-	197.058386	141.2
[M]+	176.08317142	133.7
[M]-	176.08426858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe