CID 79582

Isobutyl octanoate

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCCCCC(=O)OCC(C)C

InChI

InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3

InChIKey

CFQRBRGFNFRMBD-UHFFFAOYSA-N

Compound name

2-methylpropyl octanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 194
Patents: 200.17763 Da
Monoisotopic Mass: 4.4
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]+	201.184906	152.1
[M+Na]+	223.166848	156.8
[M-H]-	199.170354	151.5
[M+NH4]+	218.211453	171.6
[M+K]+	239.140788	156.3
[M+H-H2O]+	183.174890	146.7
[M+HCOO]-	245.175831	172.7
[M+CH3COO]-	259.191481	189.4
[M+Na-2H]-	221.152296	153.5
[M]+	200.17708142	156.5
[M]-	200.17817858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe