CID 15361578

Schembl2444081

Structural Information

Molecular Formula

SMILES

CC1C=CC(=O)C=C1

InChI

InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-6H,1H3

InChIKey

PAXYTJVAGMMBQX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 108.05752 Da
Monoisotopic Mass: 1.4
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]+	109.06480	117.1
[M+Na]+	131.04674	125.7
[M-H]-	107.05024	121.2
[M+NH4]+	126.09134	140.4
[M+K]+	147.02068	124.6
[M+H-H2O]+	91.054780	112.5
[M+HCOO]-	153.05572	141.5
[M+CH3COO]-	167.07137	167.9
[M+Na-2H]-	129.03219	125.0
[M]+	108.05697	116.1
[M]-	108.05807	116.1

Literature stripe

literature stripe

Patent stripe

patents stripe