CID 21430675

2-(2,4-dimethylbenzoyl)furan

Structural Information

Molecular Formula

C₁₃H₁₂O₂

SMILES

CC1=CC(=C(C=C1)C(=O)C2=CC=CO2)C

InChI

InChI=1S/C13H12O2/c1-9-5-6-11(10(2)8-9)13(14)12-4-3-7-15-12/h3-8H,1-2H3

InChIKey

XDTAFJKNEOCGPK-UHFFFAOYSA-N

Compound name

(2,4-dimethylphenyl)-(furan-2-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 200.08372 Da
Monoisotopic Mass: 3.4
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]+	201.090996	141.9
[M+Na]+	223.072938	150.9
[M-H]-	199.076444	150.1
[M+NH4]+	218.117543	161.8
[M+K]+	239.046878	149.4
[M+H-H2O]+	183.080980	136.1
[M+HCOO]-	245.081921	166.3
[M+CH3COO]-	259.097571	185.2
[M+Na-2H]-	221.058386	146.4
[M]+	200.08317142	144.5
[M]-	200.08426858	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe