CID 12663436

5-methyl-5e-hepten-2-one

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

C/C=C(\C)/CCC(=O)C

InChI

InChI=1S/C8H14O/c1-4-7(2)5-6-8(3)9/h4H,5-6H2,1-3H3/b7-4+

InChIKey

UBAUYTYZPNZXIM-QPJJXVBHSA-N

Compound name

(E)-5-methylhept-5-en-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 14
Patents: 126.10446 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]+	127.11174	128.3
[M+Na]+	149.09368	135.0
[M-H]-	125.09718	128.6
[M+NH4]+	144.13828	150.7
[M+K]+	165.06762	134.5
[M+H-H2O]+	109.10172	124.0
[M+HCOO]-	171.10266	150.2
[M+CH3COO]-	185.11831	174.4
[M+Na-2H]-	147.07913	132.0
[M]+	126.10391	129.0
[M]-	126.10501	129.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe