CID 162097

Vinyl tert-decanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC(C)(C)CCCCCC(=O)OC=C

InChI

InChI=1S/C12H22O2/c1-5-14-11(13)9-7-6-8-10-12(2,3)4/h5H,1,6-10H2,2-4H3

InChIKey

TVFJAZCVMOXQRK-UHFFFAOYSA-N

Compound name

ethenyl 7,7-dimethyloctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11018
Patents: 198.16199 Da
Monoisotopic Mass: 4.2
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	149.5
[M+Na]+	221.15121	155.3
[M-H]-	197.15471	149.3
[M+NH4]+	216.19581	169.3
[M+K]+	237.12515	154.2
[M+H-H2O]+	181.15925	144.9
[M+HCOO]-	243.16019	169.8
[M+CH3COO]-	257.17584	187.2
[M+Na-2H]-	219.13666	153.0
[M]+	198.16144	153.4
[M]-	198.16254	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe