CID 429208

Octahydro-1h-indene-1,7-dione

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

C1CC2CCC(=O)C2C(=O)C1

InChI

InChI=1S/C9H12O2/c10-7-3-1-2-6-4-5-8(11)9(6)7/h6,9H,1-5H2

InChIKey

QPYDYNMZXFQNEK-UHFFFAOYSA-N

Compound name

3,3a,4,5,6,7a-hexahydro-2H-indene-1,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 152.08372 Da
Monoisotopic Mass: 0.9
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]+	153.09100	131.9
[M+Na]+	175.07294	142.0
[M+NH4]+	170.11754	141.2
[M+K]+	191.04688	137.7
[M-H]-	151.07644	133.4
[M+Na-2H]-	173.05839	135.0
[M]+	152.08317	133.4
[M]-	152.08427	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe