CID 12588093

35768-36-6

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

InChI=1S/C10H12O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3,6H,4-5H2,1-2H3

InChIKey

JRGFOBIHGPTUFT-UHFFFAOYSA-N

Compound name

1-(4-acetylcyclohexa-1,4-dien-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 164.08372 Da
Monoisotopic Mass: 1.0
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]+	165.090996	133.1
[M+Na]+	187.072938	140.1
[M-H]-	163.076444	136.8
[M+NH4]+	182.117543	153.8
[M+K]+	203.046878	139.1
[M+H-H2O]+	147.080980	127.8
[M+HCOO]-	209.081921	154.9
[M+CH3COO]-	223.097571	179.8
[M+Na-2H]-	185.058386	136.9
[M]+	164.08317142	132.7
[M]-	164.08426858	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.