CID 539869

3,5-diacetoxybenzoic acid

Structural Information

Molecular Formula
C11H10O6
SMILES
CC(=O)OC1=CC(=CC(=C1)C(=O)O)OC(=O)C
InChI
InChI=1S/C11H10O6/c1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
InChIKey
QBTDQJMLMVEUTQ-UHFFFAOYSA-N
Compound name
3,5-diacetyloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

238.04774 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.055016 146.1
[M+Na]+ 261.036958 153.9
[M-H]- 237.040464 149.0
[M+NH4]+ 256.081563 163.1
[M+K]+ 277.010898 153.8
[M+H-H2O]+ 221.045000 140.3
[M+HCOO]- 283.045941 167.5
[M+CH3COO]- 297.061591 188.4
[M+Na-2H]- 259.022406 148.1
[M]+ 238.04719142 150.3
[M]- 238.04828858 150.3
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