CID 3018215

3,7-dimethyloctyl isobutyrate

Structural Information

Molecular Formula

C₁₄H₂₈O₂

SMILES

CC(C)CCCC(C)CCOC(=O)C(C)C

InChI

InChI=1S/C14H28O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h11-13H,6-10H2,1-5H3

InChIKey

ZQSQUDUOKZGSMF-UHFFFAOYSA-N

Compound name

3,7-dimethyloctyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 228.20892 Da
Monoisotopic Mass: 5.3
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]+	229.216196	161.4
[M+Na]+	251.198138	164.9
[M-H]-	227.201644	160.7
[M+NH4]+	246.242743	179.6
[M+K]+	267.172078	164.8
[M+H-H2O]+	211.206180	155.9
[M+HCOO]-	273.207121	179.4
[M+CH3COO]-	287.222771	197.1
[M+Na-2H]-	249.183586	159.2
[M]+	228.20837142	165.3
[M]-	228.20946858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe