CID 53422778

2,2-dimethylpropane-1,3-diyl phthalate

Structural Information

Molecular Formula

C₁₃H₁₄O₄

SMILES

CC1(COC(=O)C2=CC=CC=C2C(=O)OC1)C

InChI

InChI=1S/C13H14O4/c1-13(2)7-16-11(14)9-5-3-4-6-10(9)12(15)17-8-13/h3-6H,7-8H2,1-2H3

InChIKey

ICUVLDRIHMJXMQ-UHFFFAOYSA-N

Compound name

4,4-dimethyl-3,5-dihydro-2,6-benzodioxonine-1,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 234.0892 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]+	235.096476	198.3
[M+Na]+	257.078418	198.7
[M-H]-	233.081924	197.6
[M+NH4]+	252.123023	197.8
[M+K]+	273.052358	197.2
[M+H-H2O]+	217.086460	189.2
[M+HCOO]-	279.087401	198.4
[M+CH3COO]-	293.103051	199.0
[M+Na-2H]-	255.063866	199.7
[M]+	234.08865142	198.0
[M]-	234.08974858	198.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe