CID 62752

21835-01-8

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

CCC1=C(C(=O)CC1)O

InChI

InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3

InChIKey

JHWFWLUAUPZUCP-UHFFFAOYSA-N

Compound name

3-ethyl-2-hydroxycyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 789
Patents: 126.06808 Da
Monoisotopic Mass: 0.7
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]+	127.075356	123.4
[M+Na]+	149.057298	132.3
[M-H]-	125.060804	126.2
[M+NH4]+	144.101903	147.2
[M+K]+	165.031238	130.8
[M+H-H2O]+	109.065340	119.3
[M+HCOO]-	171.066281	147.0
[M+CH3COO]-	185.081931	168.5
[M+Na-2H]-	147.042746	127.7
[M]+	126.06753142	122.9
[M]-	126.06862858	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe