CID 98825

28752-91-2

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

CN(C)C=C1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C12H11NO2/c1-13(2)7-10-11(14)8-5-3-4-6-9(8)12(10)15/h3-7H,1-2H3

InChIKey

MVUJXFMCAICFMX-UHFFFAOYSA-N

Compound name

2-(dimethylaminomethylidene)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 14
Patents: 201.07898 Da
Monoisotopic Mass: 1.8
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]+	202.086256	141.1
[M+Na]+	224.068198	150.5
[M-H]-	200.071704	147.6
[M+NH4]+	219.112803	164.0
[M+K]+	240.042138	148.0
[M+H-H2O]+	184.076240	135.7
[M+HCOO]-	246.077181	166.5
[M+CH3COO]-	260.092831	190.7
[M+Na-2H]-	222.053646	145.2
[M]+	201.07843142	142.6
[M]-	201.07952858	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe