CID 204177

1,3-indandione, 2-(2,5-dimethylphenyl)-

Structural Information

Molecular Formula

C₁₇H₁₄O₂

SMILES

CC1=CC(=C(C=C1)C)C2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C17H14O2/c1-10-7-8-11(2)14(9-10)15-16(18)12-5-3-4-6-13(12)17(15)19/h3-9,15H,1-2H3

InChIKey

DJVVAHHXAXAZIW-UHFFFAOYSA-N

Compound name

2-(2,5-dimethylphenyl)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 250.09938 Da
Monoisotopic Mass: 3.6
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]+	251.106656	154.7
[M+Na]+	273.088598	165.5
[M-H]-	249.092104	163.5
[M+NH4]+	268.133203	175.5
[M+K]+	289.062538	160.5
[M+H-H2O]+	233.096640	148.5
[M+HCOO]-	295.097581	178.0
[M+CH3COO]-	309.113231	197.1
[M+Na-2H]-	271.074046	157.2
[M]+	250.09883142	156.4
[M]-	250.09992858	156.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.