CID 118207

2-ethylhexyl isobutyrate

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCC(CC)COC(=O)C(C)C

InChI

InChI=1S/C12H24O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4/h10-11H,5-9H2,1-4H3

InChIKey

FTYSFPPFCAOKDQ-UHFFFAOYSA-N

Compound name

2-ethylhexyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 109
Patents: 200.17763 Da
Monoisotopic Mass: 4.3
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]+	201.18491	152.2
[M+Na]+	223.16685	156.7
[M-H]-	199.17035	151.7
[M+NH4]+	218.21145	171.6
[M+K]+	239.14079	156.6
[M+H-H2O]+	183.17489	146.9
[M+HCOO]-	245.17583	171.8
[M+CH3COO]-	259.19148	190.2
[M+Na-2H]-	221.15230	152.3
[M]+	200.17708	156.0
[M]-	200.17818	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe