CID 44147406

Vinyl neoundecanoate

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CC(C)(C)CCCCCCC(=O)OC=C

InChI

InChI=1S/C13H24O2/c1-5-15-12(14)10-8-6-7-9-11-13(2,3)4/h5H,1,6-11H2,2-4H3

InChIKey

DGJZAAXKXDMFMQ-UHFFFAOYSA-N

Compound name

ethenyl 8,8-dimethylnonanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 392
Patents: 212.17763 Da
Monoisotopic Mass: 4.8
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]+	213.184906	154.2
[M+Na]+	235.166848	159.6
[M-H]-	211.170354	153.8
[M+NH4]+	230.211453	173.4
[M+K]+	251.140788	158.2
[M+H-H2O]+	195.174890	149.4
[M+HCOO]-	257.175831	174.2
[M+CH3COO]-	271.191481	190.3
[M+Na-2H]-	233.152296	157.2
[M]+	212.17708142	158.5
[M]-	212.17817858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe