CID 16683029

14613-01-5

Structural Information

Molecular Formula

C₂₀H₂₀AlCl₂O₆

SMILES

CC(C)(C(=O)O[Al]OC(=O)C(C)(C)OC1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl

InChI

InChI=1S/2C10H11ClO3.Al/c2*1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;/h2*3-6H,1-2H3,(H,12,13);/q;;+2/p-2

InChIKey

SFNPXVMGKZAHTI-UHFFFAOYSA-L

Compound name

None

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 736
Patents: 453.04523 Da
Monoisotopic Mass: None
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]+	454.05251	196.7
[M+Na]+	476.03445	203.5
[M-H]-	452.03795	203.0
[M+NH4]+	471.07905	207.4
[M+K]+	492.00839	200.1
[M+H-H2O]+	436.04249	190.2
[M+HCOO]-	498.04343	205.9
[M+CH3COO]-	512.05908	224.5
[M+Na-2H]-	474.01990	199.1
[M]+	453.04468	207.7
[M]-	453.04578	207.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe