CID 114535

3-ethylcyclopentane-1,2-dione

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

CCC1CCC(=O)C1=O

InChI

InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3

InChIKey

RRVYBPVLSILURP-UHFFFAOYSA-N

Compound name

3-ethylcyclopentane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 194
Patents: 126.06808 Da
Monoisotopic Mass: 0.5
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]+	127.07536	123.2
[M+Na]+	149.05730	131.7
[M-H]-	125.06080	127.1
[M+NH4]+	144.10190	147.5
[M+K]+	165.03124	130.8
[M+H-H2O]+	109.06534	118.9
[M+HCOO]-	171.06628	147.0
[M+CH3COO]-	185.08193	170.6
[M+Na-2H]-	147.04275	127.0
[M]+	126.06753	122.4
[M]-	126.06863	122.4

Literature stripe

literature stripe

Patent stripe

patents stripe