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: 552
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]+	183.17435	143.7
[M+Na]+	205.15629	148.9
[M-H]-	181.15979	143.9
[M+NH4]+	200.20089	164.0
[M+K]+	221.13023	148.7
[M+H-H2O]+	165.16433	139.8
[M+HCOO]-	227.16527	160.9
[M+CH3COO]-	241.18092	188.6
[M+Na-2H]-	203.14174	143.8
[M]+	182.16652	144.3
[M]-	182.16762	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe