CID 34335

28790-86-5

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CC1CC(=O)C(=C1C)C

InChI

InChI=1S/C8H12O/c1-5-4-8(9)7(3)6(5)2/h5H,4H2,1-3H3

InChIKey

QJQNTXCURBPBOK-UHFFFAOYSA-N

Compound name

2,3,4-trimethylcyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 124.08881 Da
Monoisotopic Mass: 1.2
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]+	125.096086	122.7
[M+Na]+	147.078028	132.6
[M-H]-	123.081534	127.2
[M+NH4]+	142.122633	147.7
[M+K]+	163.051968	131.4
[M+H-H2O]+	107.086070	118.8
[M+HCOO]-	169.087011	147.3
[M+CH3COO]-	183.102661	173.4
[M+Na-2H]-	145.063476	126.5
[M]+	124.08826142	123.4
[M]-	124.08935858	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe