CID 7168229

3,4-di-o-acetyl-l-arabinal

Structural Information

Molecular Formula
C9H12O5
SMILES
CC(=O)O[C@H]1COC=C[C@@H]1OC(=O)C
InChI
InChI=1S/C9H12O5/c1-6(10)13-8-3-4-12-5-9(8)14-7(2)11/h3-4,8-9H,5H2,1-2H3/t8-,9-/m0/s1
InChIKey
OWKCFBYWQGPLSJ-IUCAKERBSA-N
Compound name
[(3S,4S)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

200.06847 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07575 139.7
[M+Na]+ 223.05769 146.0
[M-H]- 199.06119 143.8
[M+NH4]+ 218.10229 157.5
[M+K]+ 239.03163 148.0
[M+H-H2O]+ 183.06573 133.9
[M+HCOO]- 245.06667 160.1
[M+CH3COO]- 259.08232 182.2
[M+Na-2H]- 221.04314 144.0
[M]+ 200.06792 142.2
[M]- 200.06902 142.2
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

patents stripe