CID 18405

Dibutyl isophthalate

Structural Information

Molecular Formula

C₁₆H₂₂O₄

SMILES

CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCC

InChI

InChI=1S/C16H22O4/c1-3-5-10-19-15(17)13-8-7-9-14(12-13)16(18)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3

InChIKey

GOPWOUQJIMLDDM-UHFFFAOYSA-N

Compound name

dibutyl benzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2019
Patents: 278.1518 Da
Monoisotopic Mass: 5.5
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]+	279.15908	166.5
[M+Na]+	301.14102	171.9
[M-H]-	277.14452	169.4
[M+NH4]+	296.18562	182.6
[M+K]+	317.11496	170.3
[M+H-H2O]+	261.14906	159.4
[M+HCOO]-	323.15000	188.1
[M+CH3COO]-	337.16565	200.2
[M+Na-2H]-	299.12647	167.9
[M]+	278.15125	172.4
[M]-	278.15235	172.4

Literature stripe

literature stripe

Patent stripe

patents stripe