CID 19315

7-octen-2-one

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC(=O)CCCCC=C

InChI

InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h3H,1,4-7H2,2H3

InChIKey

RXHCEQYNSQNEOK-UHFFFAOYSA-N

Compound name

oct-7-en-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 134
Patents: 126.10446 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]+	127.11174	128.0
[M+Na]+	149.09368	134.8
[M-H]-	125.09718	128.1
[M+NH4]+	144.13828	150.3
[M+K]+	165.06762	133.9
[M+H-H2O]+	109.10172	123.6
[M+HCOO]-	171.10266	150.8
[M+CH3COO]-	185.11831	174.3
[M+Na-2H]-	147.07913	133.0
[M]+	126.10391	129.5
[M]-	126.10501	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe