CID 113321

Naphthalene, diisononyl-

Structural Information

Molecular Formula

C₂₈H₄₄

SMILES

CC(C)CCCCCCC1=C2C=CC=C(C2=CC=C1)CCCCCCC(C)C

InChI

InChI=1S/C28H44/c1-23(2)15-9-5-7-11-17-25-19-13-22-28-26(20-14-21-27(25)28)18-12-8-6-10-16-24(3)4/h13-14,19-24H,5-12,15-18H2,1-4H3

InChIKey

AEPJPNZYVUGBIM-UHFFFAOYSA-N

Compound name

1,5-bis(7-methyloctyl)naphthalene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 380.3443 Da
Monoisotopic Mass: 11.8
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]+	381.351576	206.3
[M+Na]+	403.333518	208.1
[M-H]-	379.337024	208.1
[M+NH4]+	398.378123	219.3
[M+K]+	419.307458	201.6
[M+H-H2O]+	363.341560	197.5
[M+HCOO]-	425.342501	222.0
[M+CH3COO]-	439.358151	229.4
[M+Na-2H]-	401.318966	203.2
[M]+	380.34375142	210.9
[M]-	380.34484858	210.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe