CID 3020714

10515-92-1

Structural Information

Molecular Formula

C₈H₁₀O

SMILES

C1CC2=C(C1)C(=O)CC2

InChI

InChI=1S/C8H10O/c9-8-5-4-6-2-1-3-7(6)8/h1-5H2

InChIKey

RCMSABHBOBOMFR-UHFFFAOYSA-N

Compound name

3,4,5,6-tetrahydro-2H-pentalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 122.073166 Da
Monoisotopic Mass: 0.9
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]+	123.080442	124.8
[M+Na]+	145.062384	133.0
[M-H]-	121.065890	129.4
[M+NH4]+	140.106989	151.7
[M+K]+	161.036324	131.4
[M+H-H2O]+	105.070426	120.6
[M+HCOO]-	167.071367	148.5
[M+CH3COO]-	181.087017	169.3
[M+Na-2H]-	143.047832	129.1
[M]+	122.07261742	122.8
[M]-	122.07371458	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe