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

150
Patents

222.05283 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06011 142.9
[M+Na]+ 245.04205 151.6
[M-H]- 221.04555 147.2
[M+NH4]+ 240.08665 161.5
[M+K]+ 261.01599 151.2
[M+H-H2O]+ 205.05009 137.0
[M+HCOO]- 267.05103 166.7
[M+CH3COO]- 281.06668 187.7
[M+Na-2H]- 243.02750 146.6
[M]+ 222.05228 148.2
[M]- 222.05338 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