CID 520420

1-hepten-3-one

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CCCCC(=O)C=C

InChI

InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3

InChIKey

OYLCUJRJCUXQBQ-UHFFFAOYSA-N

Compound name

hept-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 4508
Patents: 112.08881 Da
Monoisotopic Mass: 1.9
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]+	113.09609	123.3
[M+Na]+	135.07803	130.5
[M-H]-	111.08153	123.6
[M+NH4]+	130.12263	146.2
[M+K]+	151.05197	129.9
[M+H-H2O]+	95.086070	119.1
[M+HCOO]-	157.08701	146.5
[M+CH3COO]-	171.10266	171.3
[M+Na-2H]-	133.06348	128.8
[M]+	112.08826	124.4
[M]-	112.08936	124.4

Literature stripe

literature stripe

Patent stripe

patents stripe