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
2
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]+ 157.04399 130.8
[M+Na]+ 179.02593 137.9
[M-H]- 155.02943 131.1
[M+NH4]+ 174.07053 152.4
[M+K]+ 194.99987 138.5
[M+H-H2O]+ 139.03397 126.2
[M+HCOO]- 201.03491 153.5
[M+CH3COO]- 215.05056 175.3
[M+Na-2H]- 177.01138 135.0
[M]+ 156.03616 134.2
[M]- 156.03726 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.