CID 1771244

Dtxsid401304534

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC(C)/C=C(\C)/C(=O)C

InChI

InChI=1S/C8H14O/c1-6(2)5-7(3)8(4)9/h5-6H,1-4H3/b7-5+

InChIKey

AXZFDNRZRXXTJP-FNORWQNLSA-N

Compound name

(E)-3,5-dimethylhex-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
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	128.1
[M+Na]+	149.09368	134.6
[M-H]-	125.09718	128.5
[M+NH4]+	144.13828	150.4
[M+K]+	165.06762	134.5
[M+H-H2O]+	109.10172	123.9
[M+HCOO]-	171.10266	149.0
[M+CH3COO]-	185.11831	175.3
[M+Na-2H]-	147.07913	130.6
[M]+	126.10391	128.2
[M]-	126.10501	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe