CID 7802

3-heptanone

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

CCCCC(=O)CC

InChI

InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3

InChIKey

NGAZZOYFWWSOGK-UHFFFAOYSA-N

Compound name

heptan-3-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 15
References: 38187
Patents: 114.10446 Da
Monoisotopic Mass: 1.8
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]+	115.11174	125.1
[M+Na]+	137.09368	135.7
[M+NH4]+	132.13828	133.4
[M+K]+	153.06762	129.8
[M-H]-	113.09718	124.8
[M+Na-2H]-	135.07913	129.1
[M]+	114.10391	126.3
[M]-	114.10501	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe