CID 86598

Tartaric anhydride dibenzoate

Structural Information

Molecular Formula

C₁₈H₁₂O₇

SMILES

C1=CC=C(C=C1)C(=O)OC2C(C(=O)OC2=O)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C18H12O7/c19-15(11-7-3-1-4-8-11)23-13-14(18(22)25-17(13)21)24-16(20)12-9-5-2-6-10-12/h1-10,13-14H

InChIKey

OXIKRMSPXYQFOT-UHFFFAOYSA-N

Compound name

(4-benzoyloxy-2,5-dioxooxolan-3-yl) benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 91
Patents: 340.0583 Da
Monoisotopic Mass: 2.9
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]+	341.065576	172.5
[M+Na]+	363.047518	179.1
[M-H]-	339.051024	183.3
[M+NH4]+	358.092123	185.4
[M+K]+	379.021458	178.5
[M+H-H2O]+	323.055560	164.6
[M+HCOO]-	385.056501	194.0
[M+CH3COO]-	399.072151	206.5
[M+Na-2H]-	361.032966	173.2
[M]+	340.05775142	175.9
[M]-	340.05884858	175.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe