CID 10149036

2,3,3-trimethylindanone

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

CC1C(=O)C2=CC=CC=C2C1(C)C

InChI

InChI=1S/C12H14O/c1-8-11(13)9-6-4-5-7-10(9)12(8,2)3/h4-8H,1-3H3

InChIKey

KZSUMHASCAWKLE-UHFFFAOYSA-N

Compound name

2,3,3-trimethyl-2H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 317
Patents: 174.10446 Da
Monoisotopic Mass: 3.1
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]+	175.111736	135.3
[M+Na]+	197.093678	146.0
[M-H]-	173.097184	140.8
[M+NH4]+	192.138283	161.3
[M+K]+	213.067618	142.9
[M+H-H2O]+	157.101720	131.2
[M+HCOO]-	219.102661	158.6
[M+CH3COO]-	233.118311	182.2
[M+Na-2H]-	195.079126	140.9
[M]+	174.10391142	136.6
[M]-	174.10500858	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe