CID 3259680

3,4-dimethyl-pent-4-en-2-one

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

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

InChI

InChI=1S/C7H12O/c1-5(2)6(3)7(4)8/h6H,1H2,2-4H3

InChIKey

OMLNXIAGTIURON-UHFFFAOYSA-N

Compound name

3,4-dimethylpent-4-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 112.08881 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]+	113.096086	123.1
[M+Na]+	135.078028	130.0
[M-H]-	111.081534	123.7
[M+NH4]+	130.122633	145.9
[M+K]+	151.051968	130.2
[M+H-H2O]+	95.086070	119.2
[M+HCOO]-	157.087011	144.3
[M+CH3COO]-	171.102661	173.0
[M+Na-2H]-	133.063476	126.2
[M]+	112.08826142	123.0
[M]-	112.08935858	123.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe