CID 7288

3-pentanone

Structural Information

Molecular Formula

C₅H₁₀O

SMILES

CCC(=O)CC

InChI

InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

InChIKey

FDPIMTJIUBPUKL-UHFFFAOYSA-N

Compound name

pentan-3-one

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 92
References: 77579
Patents: 86.073166 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]+	87.080442	115.5
[M+Na]+	109.06238	123.3
[M-H]-	85.065890	116.2
[M+NH4]+	104.10699	139.6
[M+K]+	125.03632	123.8
[M+H-H2O]+	69.070426	111.7
[M+HCOO]-	131.07137	139.2
[M+CH3COO]-	145.08702	166.1
[M+Na-2H]-	107.04783	122.2
[M]+	86.072617	116.6
[M]-	86.073715	116.6

Literature stripe

literature stripe

Patent stripe

patents stripe