CID 18402883

162752-17-2

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

CC(C)(C)C1=CC2=C(CCC2=O)C=C1

InChI

InChI=1S/C13H16O/c1-13(2,3)10-6-4-9-5-7-12(14)11(9)8-10/h4,6,8H,5,7H2,1-3H3

InChIKey

VICFYSNYODVXCU-UHFFFAOYSA-N

Compound name

6-tert-butyl-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
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]+	189.127396	142.2
[M+Na]+	211.109338	151.0
[M-H]-	187.112844	147.2
[M+NH4]+	206.153943	165.5
[M+K]+	227.083278	148.1
[M+H-H2O]+	171.117380	137.8
[M+HCOO]-	233.118321	163.6
[M+CH3COO]-	247.133971	184.2
[M+Na-2H]-	209.094786	147.5
[M]+	188.11957142	142.7
[M]-	188.12066858	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe