CID 1517488

3,4-diacetoxybenzaldehyde

Structural Information

Molecular Formula
C11H10O5
SMILES
CC(=O)OC1=C(C=C(C=C1)C=O)OC(=O)C
InChI
InChI=1S/C11H10O5/c1-7(13)15-10-4-3-9(6-12)5-11(10)16-8(2)14/h3-6H,1-2H3
InChIKey
WYHMNJKAVNPOOR-UHFFFAOYSA-N
Compound name
(2-acetyloxy-4-formylphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

167
Patents

222.05283 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.060106 142.9
[M+Na]+ 245.042048 151.6
[M-H]- 221.045554 147.2
[M+NH4]+ 240.086653 161.5
[M+K]+ 261.015988 151.2
[M+H-H2O]+ 205.050090 137.0
[M+HCOO]- 267.051031 166.7
[M+CH3COO]- 281.066681 187.7
[M+Na-2H]- 243.027496 146.6
[M]+ 222.05228142 148.2
[M]- 222.05337858 148.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe