CID 95088

3,4,5-tris(acetyloxy)benzoic acid

Structural Information

Molecular Formula
C13H12O8
SMILES
CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C(=O)O
InChI
InChI=1S/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,18)
InChIKey
BJCGLAAQSUGMKB-UHFFFAOYSA-N
Compound name
3,4,5-triacetyloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

309
Patents

296.05322 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.06050 156.9
[M+Na]+ 319.04244 164.5
[M-H]- 295.04594 159.9
[M+NH4]+ 314.08704 171.5
[M+K]+ 335.01638 165.4
[M+H-H2O]+ 279.05048 150.8
[M+HCOO]- 341.05142 177.2
[M+CH3COO]- 355.06707 199.8
[M+Na-2H]- 317.02789 156.5
[M]+ 296.05267 163.8
[M]- 296.05377 163.8
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