CID 599689

3,3,5,6-tetramethyl-1-indanone

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

CC1=CC2=C(C=C1C)C(CC2=O)(C)C

InChI

InChI=1S/C13H16O/c1-8-5-10-11(6-9(8)2)13(3,4)7-12(10)14/h5-6H,7H2,1-4H3

InChIKey

BXABKFVJTUQBMS-UHFFFAOYSA-N

Compound name

3,3,5,6-tetramethyl-2H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 188.12012 Da
Monoisotopic Mass: 3.3
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]+	189.12740	138.7
[M+Na]+	211.10934	149.8
[M-H]-	187.11284	144.4
[M+NH4]+	206.15394	164.5
[M+K]+	227.08328	146.5
[M+H-H2O]+	171.11738	134.8
[M+HCOO]-	233.11832	161.6
[M+CH3COO]-	247.13397	186.4
[M+Na-2H]-	209.09479	143.2
[M]+	188.11957	140.7
[M]-	188.12067	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe