CID 3018042

Bis(2-methyloctyl) phthalate

Structural Information

Molecular Formula

C₂₆H₄₂O₄

SMILES

CCCCCCC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)CCCCCC

InChI

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

InChIKey

GXRDMEGSBKPONF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 486
Patents: 418.30832 Da
Monoisotopic Mass: 9.2
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

No literature data available for this compound.

Patent stripe

patents stripe