CID 106649

3,6,7-benzofurantriol, triacetate

Structural Information

Molecular Formula
C14H12O7
SMILES
CC(=O)OC1=C(C2=C(C=C1)C(=CO2)OC(=O)C)OC(=O)C
InChI
InChI=1S/C14H12O7/c1-7(15)19-11-5-4-10-12(20-8(2)16)6-18-13(10)14(11)21-9(3)17/h4-6H,1-3H3
InChIKey
YHHAGKFFIBSYDQ-UHFFFAOYSA-N
Compound name
(3,7-diacetyloxy-1-benzofuran-6-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

292.0583 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.06558 159.1
[M+Na]+ 315.04752 168.9
[M-H]- 291.05102 165.6
[M+NH4]+ 310.09212 176.4
[M+K]+ 331.02146 170.0
[M+H-H2O]+ 275.05556 153.5
[M+HCOO]- 337.05650 182.2
[M+CH3COO]- 351.07215 200.1
[M+Na-2H]- 313.03297 162.2
[M]+ 292.05775 169.5
[M]- 292.05885 169.5
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