CID 590836

Diisononyl phthalate

Structural Information

Molecular Formula

C₂₆H₄₂O₄

SMILES

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

InChI

InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3

InChIKey

HBGGXOJOCNVPFY-UHFFFAOYSA-N

Compound name

bis(7-methyloctyl) benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 300
References: 51373
Patents: 418.30832 Da
Monoisotopic Mass: 9.6
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]+	419.315596	212.7
[M+Na]+	441.297538	213.2
[M-H]-	417.301044	213.7
[M+NH4]+	436.342143	222.8
[M+K]+	457.271478	210.2
[M+H-H2O]+	401.305580	204.0
[M+HCOO]-	463.306521	228.8
[M+CH3COO]-	477.322171	231.3
[M+Na-2H]-	439.282986	206.2
[M]+	418.30777142	220.8
[M]-	418.30886858	220.8

Literature stripe

literature stripe

Patent stripe

patents stripe