CID 11509

3-hexanone

Structural Information

Molecular Formula

C₆H₁₂O

SMILES

CCCC(=O)CC

InChI

InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

InChIKey

PFCHFHIRKBAQGU-UHFFFAOYSA-N

Compound name

hexan-3-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 23
References: 18318
Patents: 100.08881 Da
Monoisotopic Mass: 1.2
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]+	101.09609	120.3
[M+Na]+	123.07803	127.6
[M-H]-	99.081534	120.8
[M+NH4]+	118.12263	143.8
[M+K]+	139.05197	127.9
[M+H-H2O]+	83.086070	116.2
[M+HCOO]-	145.08701	143.6
[M+CH3COO]-	159.10266	169.2
[M+Na-2H]-	121.06348	126.3
[M]+	100.08826	121.7
[M]-	100.08936	121.7

Literature stripe

literature stripe

Patent stripe

patents stripe