CID 112727

61792-55-0

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC(C)CCC(=C(C)C)COC(=O)C

InChI

InChI=1S/C12H22O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h9H,6-8H2,1-5H3

InChIKey

BKMLPORNNFVXMA-UHFFFAOYSA-N

Compound name

(5-methyl-2-propan-2-ylidenehexyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 198.16199 Da
Monoisotopic Mass: 4.0
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]+	199.16927	150.2
[M+Na]+	221.15121	154.9
[M-H]-	197.15471	150.0
[M+NH4]+	216.19581	169.7
[M+K]+	237.12515	154.8
[M+H-H2O]+	181.15925	145.2
[M+HCOO]-	243.16019	169.1
[M+CH3COO]-	257.17584	189.5
[M+Na-2H]-	219.13666	149.2
[M]+	198.16144	152.6
[M]-	198.16254	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.