CID 11001391

23358-95-4

Structural Information

Molecular Formula

C₁₆H₂₂O₆

SMILES

C1=CC(=CC=C1C(=O)OCCCCO)C(=O)OCCCCO

InChI

InChI=1S/C16H22O6/c17-9-1-3-11-21-15(19)13-5-7-14(8-6-13)16(20)22-12-4-2-10-18/h5-8,17-18H,1-4,9-12H2

InChIKey

MRLFFZIIRRKXBJ-UHFFFAOYSA-N

Compound name

bis(4-hydroxybutyl) benzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1784
Patents: 310.14163 Da
Monoisotopic Mass: 3.1
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]+	311.148906	172.6
[M+Na]+	333.130848	176.7
[M-H]-	309.134354	172.5
[M+NH4]+	328.175453	185.6
[M+K]+	349.104788	174.6
[M+H-H2O]+	293.138890	165.3
[M+HCOO]-	355.139831	191.5
[M+CH3COO]-	369.155481	199.5
[M+Na-2H]-	331.116296	173.1
[M]+	310.14108142	177.5
[M]-	310.14217858	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe