CID 14902

Isodecyl octyl phthalate

Structural Information

Molecular Formula

C₂₆H₄₂O₄

SMILES

CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C

InChI

InChI=1S/C26H42O4/c1-4-5-6-7-10-15-20-29-25(27)23-18-13-14-19-24(23)26(28)30-21-16-11-8-9-12-17-22(2)3/h13-14,18-19,22H,4-12,15-17,20-21H2,1-3H3

InChIKey

UXLBXTIBYMXRNX-UHFFFAOYSA-N

Compound name

2-O-(8-methylnonyl) 1-O-octyl benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 26
Patents: 418.30832 Da
Monoisotopic Mass: 9.8
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]+	419.315596	212.7
[M+Na]+	441.297538	213.4
[M-H]-	417.301044	213.6
[M+NH4]+	436.342143	222.8
[M+K]+	457.271478	209.9
[M+H-H2O]+	401.305580	203.8
[M+HCOO]-	463.306521	229.8
[M+CH3COO]-	477.322171	230.5
[M+Na-2H]-	439.282986	207.4
[M]+	418.30777142	221.5
[M]-	418.30886858	221.5

Literature stripe

literature stripe

Patent stripe

patents stripe