CID 90684540

Einecs 269-683-2

Structural Information

Molecular Formula
C6H9AlO3
SMILES
CCO/C(=C/C(=O)C)/O[Al]
InChI
InChI=1S/C6H10O3.Al/c1-3-9-6(8)4-5(2)7;/h4,8H,3H2,1-2H3;/q;+1/p-1/b6-4+;
InChIKey
QKSTVVCQFIHXAV-CVDVRWGVSA-M
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.03671 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.043986 130.8
[M+Na]+ 179.025928 137.9
[M-H]- 155.029434 131.1
[M+NH4]+ 174.070533 152.4
[M+K]+ 194.999868 138.5
[M+H-H2O]+ 139.033970 126.2
[M+HCOO]- 201.034911 153.5
[M+CH3COO]- 215.050561 175.3
[M+Na-2H]- 177.011376 135.0
[M]+ 156.03616142 134.2
[M]- 156.03725858 134.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.