CID 13603457

Diisononyl ether

Structural Information

Molecular Formula

C₁₈H₃₈O

SMILES

CC(C)CCCCCCOCCCCCCC(C)C

InChI

InChI=1S/C18H38O/c1-17(2)13-9-5-7-11-15-19-16-12-8-6-10-14-18(3)4/h17-18H,5-16H2,1-4H3

InChIKey

QCDJXLSJVLOQDQ-UHFFFAOYSA-N

Compound name

7-methyl-1-(7-methyloctoxy)octane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 283
Patents: 270.29227 Da
Monoisotopic Mass: 7.4
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]+	271.299546	178.3
[M+Na]+	293.281488	180.1
[M-H]-	269.284994	176.5
[M+NH4]+	288.326093	195.0
[M+K]+	309.255428	178.1
[M+H-H2O]+	253.289530	171.8
[M+HCOO]-	315.290471	196.4
[M+CH3COO]-	329.306121	207.0
[M+Na-2H]-	291.266936	176.3
[M]+	270.29172142	184.3
[M]-	270.29281858	184.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe