CID 16683994

Dtxsid4065369

Structural Information

Molecular Formula

C₂₂H₂₆AlO₄

SMILES

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

InChI

InChI=1S/2C11H14O2.Al/c2*1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h2*4-7H,1-3H3,(H,12,13);/q;;+2/p-2

InChIKey

KGABYSMRSQQFGL-UHFFFAOYSA-L

Compound name

None

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 381.16464 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]+	382.17192	190.6
[M+Na]+	404.15386	195.9
[M-H]-	380.15736	197.0
[M+NH4]+	399.19846	203.0
[M+K]+	420.12780	193.6
[M+H-H2O]+	364.16190	182.9
[M+HCOO]-	426.16284	208.0
[M+CH3COO]-	440.17849	217.6
[M+Na-2H]-	402.13931	192.3
[M]+	381.16409	195.5
[M]-	381.16519	195.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe