CID 22873

Hexyl hexanoate

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCCCOC(=O)CCCCC

InChI

InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3

InChIKey

NCDCLPBOMHPFCV-UHFFFAOYSA-N

Compound name

hexyl hexanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 2720
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	151.7
[M+Na]+	223.166848	156.6
[M-H]-	199.170354	151.1
[M+NH4]+	218.211453	171.2
[M+K]+	239.140788	155.7
[M+H-H2O]+	183.174890	146.2
[M+HCOO]-	245.175831	173.3
[M+CH3COO]-	259.191481	188.6
[M+Na-2H]-	221.152296	154.4
[M]+	200.17708142	156.8
[M]-	200.17817858	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe