CID 5365891

2-octen-4-one

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCCCC(=O)/C=C/C

InChI

InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+

InChIKey

FMDLEUPBHMCPQV-GQCTYLIASA-N

Compound name

(E)-oct-2-en-4-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 14
References: 2834
Patents: 126.10446 Da
Monoisotopic Mass: 2.1
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]+	127.11174	128.2
[M+Na]+	149.09368	135.1
[M-H]-	125.09718	128.4
[M+NH4]+	144.13828	150.6
[M+K]+	165.06762	134.2
[M+H-H2O]+	109.10172	123.8
[M+HCOO]-	171.10266	151.0
[M+CH3COO]-	185.11831	173.6
[M+Na-2H]-	147.07913	133.2
[M]+	126.10391	129.6
[M]-	126.10501	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe