CID 90849082

Ethylhexyl neopentanoate

Structural Information

Molecular Formula

C₁₃H₂₆O₂

SMILES

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

InChI

InChI=1S/C13H26O2/c1-6-8-9-10-11(7-2)15-12(14)13(3,4)5/h11H,6-10H2,1-5H3

InChIKey

JMFMMOJGRYVJMZ-UHFFFAOYSA-N

Compound name

octan-3-yl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 180
Patents: 214.19328 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]+	215.200556	155.6
[M+Na]+	237.182498	160.6
[M-H]-	213.186004	155.4
[M+NH4]+	232.227103	174.8
[M+K]+	253.156438	160.2
[M+H-H2O]+	197.190540	150.9
[M+HCOO]-	259.191481	174.5
[M+CH3COO]-	273.207131	192.0
[M+Na-2H]-	235.167946	157.4
[M]+	214.19273142	160.0
[M]-	214.19382858	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe