PubChemLite - Aluminum methionate (C3H6Al2O18S6)

Structural Information

Molecular Formula

C₃H₆Al₂O₁₈S₆

SMILES

C1S(=O)(=O)O[Al]2OS(=O)(=O)CS(=O)(=O)O[Al](OS1(=O)=O)OS(=O)(=O)CS(=O)(=O)O2

InChI

InChI=1S/3CH4O6S2.2Al/c3*2-8(3,4)1-9(5,6)7;;/h3*1H2,(H,2,3,4)(H,5,6,7);;/q;;;2*+3/p-6

InChIKey

NMTQHSJCFMAVNA-UHFFFAOYSA-H

Compound name

2,6,8,12,13,17-hexaoxa-3lambda6,5lambda6,9lambda6,11lambda6,14lambda6,16lambda6-hexathia-1,7-dialuminabicyclo[5.5.5]heptadecane 3,3,5,5,9,9,11,11,14,14,16,16-dodecaoxide

Related CIDs

2D Structure

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]+	576.75818	91.3
[M+Na]+	598.74012	98.1
[M-H]-	574.74362	90.2
[M+NH4]+	593.78472	94.5
[M+K]+	614.71406	82.7
[M+H-H2O]+	558.74816	91.6
[M+HCOO]-	620.74910	99.4
[M+CH3COO]-	634.76475	105.9
[M+Na-2H]-	596.72557	112.5
[M]+	575.75035	104.9
[M]-	575.75145	104.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.75818

91.3

[M+Na]+

598.74012

98.1

[M-H]-

574.74362

90.2

[M+NH4]+

593.78472

94.5

[M+K]+

614.71406

82.7

[M+H-H2O]+

558.74816

91.6

[M+HCOO]-

620.74910

99.4

[M+CH3COO]-

634.76475

105.9

[M+Na-2H]-

596.72557

112.5

[M]+

575.75035

104.9

[M]-

575.75145

104.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Aluminum methionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe