CID 7895

2-pentanone

Structural Information

Molecular Formula

C₅H₁₀O

SMILES

CCCC(=O)C

InChI

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

InChIKey

XNLICIUVMPYHGG-UHFFFAOYSA-N

Compound name

pentan-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 344
References: 83225
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	116.2
[M+Na]+	109.06238	127.2
[M+NH4]+	104.10699	124.8
[M+K]+	125.03632	121.8
[M-H]-	85.065890	116.0
[M+Na-2H]-	107.04783	120.8
[M]+	86.072617	117.5
[M]-	86.073715	117.5

Literature stripe

literature stripe

Patent stripe

patents stripe