CID 102991

Di(tetrahydrofurfuryl) phthalate

Structural Information

Molecular Formula

C₁₈H₂₂O₆

SMILES

C1CC(OC1)COC(=O)C2=CC=CC=C2C(=O)OCC3CCCO3

InChI

InChI=1S/C18H22O6/c19-17(23-11-13-5-3-9-21-13)15-7-1-2-8-16(15)18(20)24-12-14-6-4-10-22-14/h1-2,7-8,13-14H,3-6,9-12H2

InChIKey

FVNABQUYTVWAOS-UHFFFAOYSA-N

Compound name

bis(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 53
Patents: 334.14163 Da
Monoisotopic Mass: 2.6
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]+	335.148906	177.7
[M+Na]+	357.130848	180.1
[M-H]-	333.134354	187.6
[M+NH4]+	352.175453	191.1
[M+K]+	373.104788	181.2
[M+H-H2O]+	317.138890	171.3
[M+HCOO]-	379.139831	195.6
[M+CH3COO]-	393.155481	204.1
[M+Na-2H]-	355.116296	175.9
[M]+	334.14108142	178.9
[M]-	334.14217858	178.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe