CID 3019018

81786-75-6

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

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

InChI

InChI=1S/C12H22O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h9-10H,1H2,2-7H3

InChIKey

FRUPGGSBENIUTJ-UHFFFAOYSA-N

Compound name

3,5,6,6-tetramethyl-4-methylideneheptan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 483
Patents: 182.16707 Da
Monoisotopic Mass: 3.8
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]+	183.174346	143.7
[M+Na]+	205.156288	148.9
[M-H]-	181.159794	143.9
[M+NH4]+	200.200893	164.0
[M+K]+	221.130228	148.7
[M+H-H2O]+	165.164330	139.8
[M+HCOO]-	227.165271	160.9
[M+CH3COO]-	241.180921	188.6
[M+Na-2H]-	203.141736	143.8
[M]+	182.16652142	144.3
[M]-	182.16761858	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe