CID 44148711

Isononyl isooctyl phthalate

Structural Information

Molecular Formula

C₂₅H₄₀O₄

SMILES

CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C

InChI

InChI=1S/C25H40O4/c1-20(2)14-8-5-6-12-18-28-24(26)22-16-10-11-17-23(22)25(27)29-19-13-7-9-15-21(3)4/h10-11,16-17,20-21H,5-9,12-15,18-19H2,1-4H3

InChIKey

LZZFTQBNXQLULW-UHFFFAOYSA-N

Compound name

2-O-(6-methylheptyl) 1-O-(7-methyloctyl) benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 404.29266 Da
Monoisotopic Mass: 9.0
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]+	405.299936	208.1
[M+Na]+	427.281878	209.1
[M-H]-	403.285384	209.3
[M+NH4]+	422.326483	218.8
[M+K]+	443.255818	206.3
[M+H-H2O]+	387.289920	199.6
[M+HCOO]-	449.290861	224.6
[M+CH3COO]-	463.306511	228.4
[M+Na-2H]-	425.267326	202.2
[M]+	404.29211142	215.9
[M]-	404.29320858	215.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe