CID 6423396

Phthalic acid, hexyl nonyl ester

Structural Information

Molecular Formula

C₂₃H₃₆O₄

SMILES

CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC

InChI

InChI=1S/C23H36O4/c1-3-5-7-9-10-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-8-6-4-2/h12-13,16-17H,3-11,14-15,18-19H2,1-2H3

InChIKey

JOKDLBAVBHGFGT-UHFFFAOYSA-N

Compound name

1-O-hexyl 2-O-nonyl benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 376.26135 Da
Monoisotopic Mass: 8.5
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]+	377.268626	198.9
[M+Na]+	399.250568	201.1
[M-H]-	375.254074	200.3
[M+NH4]+	394.295173	210.8
[M+K]+	415.224508	197.8
[M+H-H2O]+	359.258610	190.3
[M+HCOO]-	421.259551	218.0
[M+CH3COO]-	435.275201	220.9
[M+Na-2H]-	397.236016	196.4
[M]+	376.26080142	207.2
[M]-	376.26189858	207.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe