CID 109051

Benzyl neocaproate

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CC(C)(C)CC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C13H18O2/c1-13(2,3)9-12(14)15-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3

InChIKey

WLTKXQISYPBOSS-UHFFFAOYSA-N

Compound name

benzyl 3,3-dimethylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 206.13068 Da
Monoisotopic Mass: 3.6
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]+	207.13796	148.0
[M+Na]+	229.11990	154.4
[M-H]-	205.12340	151.4
[M+NH4]+	224.16450	167.2
[M+K]+	245.09384	152.9
[M+H-H2O]+	189.12794	142.3
[M+HCOO]-	251.12888	169.4
[M+CH3COO]-	265.14453	186.4
[M+Na-2H]-	227.10535	153.6
[M]+	206.13013	150.3
[M]-	206.13123	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe