CID 107398

3494-69-7

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

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

InChI

InChI=1S/C12H22O2/c1-9(2)7-12(5,6)8-14-11(13)10(3)4/h7,10H,8H2,1-6H3

InChIKey

SVFCYIJQNSHBGU-UHFFFAOYSA-N

Compound name

2,2,4-trimethylpent-3-enyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
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	148.4
[M+Na]+	221.15121	153.8
[M-H]-	197.15471	148.4
[M+NH4]+	216.19581	168.1
[M+K]+	237.12515	153.6
[M+H-H2O]+	181.15925	144.1
[M+HCOO]-	243.16019	166.8
[M+CH3COO]-	257.17584	188.9
[M+Na-2H]-	219.13666	149.6
[M]+	198.16144	151.0
[M]-	198.16254	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe