CID 91667972

Isodecyl isononanoate

Structural Information

Molecular Formula

C₁₇H₃₄O₂

SMILES

CC(C)CCCCCOC(=O)CC(C)CC(C)(C)C

InChI

InChI=1S/C17H34O2/c1-14(2)10-8-7-9-11-19-16(18)12-15(3)13-17(4,5)6/h14-15H,7-13H2,1-6H3

InChIKey

BRORPGSJXSLXKN-UHFFFAOYSA-N

Compound name

6-methylheptyl 3,5,5-trimethylhexanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2196
Patents: 270.2559 Da
Monoisotopic Mass: 6.2
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]+	271.26318	173.9
[M+Na]+	293.24512	176.9
[M-H]-	269.24862	172.9
[M+NH4]+	288.28972	190.8
[M+K]+	309.21906	176.0
[M+H-H2O]+	253.25316	168.5
[M+HCOO]-	315.25410	190.4
[M+CH3COO]-	329.26975	204.8
[M+Na-2H]-	291.23057	172.3
[M]+	270.25535	179.1
[M]-	270.25645	179.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe