CID 3026

Dibutyl phthalate

Structural Information

Molecular Formula

C₁₆H₂₂O₄

SMILES

CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

InChI

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

InChIKey

DOIRQSBPFJWKBE-UHFFFAOYSA-N

Compound name

dibutyl benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 2344
References: 90858
Patents: 278.1518 Da
Monoisotopic Mass: 4.7
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	166.3
[M+Na]+	301.14102	176.7
[M+NH4]+	296.18562	172.2
[M+K]+	317.11496	170.8
[M-H]-	277.14452	166.5
[M+Na-2H]-	299.12647	170.2
[M]+	278.15125	167.6
[M]-	278.15235	167.6

Literature stripe

literature stripe

Patent stripe

patents stripe