CID 8561

Dipentyl phthalate

Structural Information

Molecular Formula

C₁₈H₂₆O₄

SMILES

CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC

InChI

InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3

InChIKey

IPKKHRVROFYTEK-UHFFFAOYSA-N

Compound name

dipentyl benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 54
References: 5235
Patents: 306.1831 Da
Monoisotopic Mass: 5.8
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]+	307.19038	175.9
[M+Na]+	329.17232	180.4
[M-H]-	305.17582	178.3
[M+NH4]+	324.21692	190.8
[M+K]+	345.14626	178.2
[M+H-H2O]+	289.18036	168.4
[M+HCOO]-	351.18130	196.8
[M+CH3COO]-	365.19695	206.2
[M+Na-2H]-	327.15777	176.1
[M]+	306.18255	182.4
[M]-	306.18365	182.4

Literature stripe

literature stripe

Patent stripe

patents stripe