CID 85517881

Chebi:168238

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

CC1C(=O)C=C2C1(C=CCC2(C)C)C

InChI

InChI=1S/C13H18O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-9H,6H2,1-4H3

InChIKey

KTDAEZJBJUWAPC-UHFFFAOYSA-N

Compound name

1,4,4,7a-tetramethyl-1,5-dihydroinden-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 25
Patents: 190.13577 Da
Monoisotopic Mass: 3.0
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]+	191.14305	139.9
[M+Na]+	213.12499	150.1
[M-H]-	189.12849	145.2
[M+NH4]+	208.16959	167.2
[M+K]+	229.09893	147.0
[M+H-H2O]+	173.13303	136.3
[M+HCOO]-	235.13397	161.4
[M+CH3COO]-	249.14962	185.4
[M+Na-2H]-	211.11044	145.2
[M]+	190.13522	140.4
[M]-	190.13632	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe