CID 8559

Dipropyl phthalate

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

CCCOC(=O)C1=CC=CC=C1C(=O)OCCC

InChI

InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3

InChIKey

MQHNKCZKNAJROC-UHFFFAOYSA-N

Compound name

dipropyl benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 43
References: 11015
Patents: 250.12051 Da
Monoisotopic Mass: 4.0
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]+	251.12779	157.1
[M+Na]+	273.10973	163.4
[M-H]-	249.11323	160.4
[M+NH4]+	268.15433	174.3
[M+K]+	289.08367	162.2
[M+H-H2O]+	233.11777	150.5
[M+HCOO]-	295.11871	179.4
[M+CH3COO]-	309.13436	194.2
[M+Na-2H]-	271.09518	159.6
[M]+	250.11996	162.2
[M]-	250.12106	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe