CID 29735

4,7-benzofurandiol, 6-acetyl-2,3-dimethyl-

Structural Information

Molecular Formula
C12H12O4
SMILES
CC1=C(OC2=C(C(=CC(=C12)O)C(=O)C)O)C
InChI
InChI=1S/C12H12O4/c1-5-7(3)16-12-10(5)9(14)4-8(6(2)13)11(12)15/h4,14-15H,1-3H3
InChIKey
YGIHMDFLKRATGH-UHFFFAOYSA-N
Compound name
1-(4,7-dihydroxy-2,3-dimethyl-1-benzofuran-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07356 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.080836 143.8
[M+Na]+ 243.062778 155.8
[M-H]- 219.066284 148.3
[M+NH4]+ 238.107383 163.7
[M+K]+ 259.036718 153.8
[M+H-H2O]+ 203.070820 139.7
[M+HCOO]- 265.071761 165.5
[M+CH3COO]- 279.087411 186.9
[M+Na-2H]- 241.048226 147.6
[M]+ 220.07301142 149.2
[M]- 220.07410858 149.2
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

No patent data available for this compound.