CID 5363140

5-methyl-3-hexen-2-one

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

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

InChI

InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+

InChIKey

IYMKNYVCXUEFJE-SNAWJCMRSA-N

Compound name

(E)-5-methylhex-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 687
Patents: 112.08881 Da
Monoisotopic Mass: 1.5
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	123.5
[M+Na]+	135.07803	130.6
[M-H]-	111.08153	124.0
[M+NH4]+	130.12263	146.5
[M+K]+	151.05197	130.4
[M+H-H2O]+	95.086070	119.5
[M+HCOO]-	157.08701	145.7
[M+CH3COO]-	171.10266	171.4
[M+Na-2H]-	133.06348	127.8
[M]+	112.08826	123.9
[M]-	112.08936	123.9

Literature stripe

literature stripe

Patent stripe

patents stripe