CID 12936024

70358-65-5

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

CC1=CC2=C(C=C1)C(CCC2=O)(C)C

InChI

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

InChIKey

BANHFMVTHCHWSC-UHFFFAOYSA-N

Compound name

4,4,7-trimethyl-2,3-dihydronaphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
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	139.3
[M+Na]+	211.10934	148.5
[M-H]-	187.11284	144.4
[M+NH4]+	206.15394	162.8
[M+K]+	227.08328	145.5
[M+H-H2O]+	171.11738	134.3
[M+HCOO]-	233.11832	160.1
[M+CH3COO]-	247.13397	185.6
[M+Na-2H]-	209.09479	145.8
[M]+	188.11957	138.8
[M]-	188.12067	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe