CID 556333

1073-14-9

Structural Information

Molecular Formula

C₈H₁₀O

SMILES

CC1(C=CC(=O)C=C1)C

InChI

InChI=1S/C8H10O/c1-8(2)5-3-7(9)4-6-8/h3-6H,1-2H3

InChIKey

YKDJBIPPVNMAGR-UHFFFAOYSA-N

Compound name

4,4-dimethylcyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 122.073166 Da
Monoisotopic Mass: 2.0
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]+	123.080442	121.1
[M+Na]+	145.062384	130.1
[M-H]-	121.065890	125.4
[M+NH4]+	140.106989	145.8
[M+K]+	161.036324	129.0
[M+H-H2O]+	105.070426	117.0
[M+HCOO]-	167.071367	145.1
[M+CH3COO]-	181.087017	170.5
[M+Na-2H]-	143.047832	129.5
[M]+	122.07261742	120.7
[M]-	122.07371458	120.7

Literature stripe

literature stripe

Patent stripe

patents stripe