CID 23789045

Acon1_001828

Structural Information

Molecular Formula
C15H12O5
SMILES
CC1=CC2=C(C(OC2=O)C3=C(C=CC=C3O)O)C(=C1)O
InChI
InChI=1S/C15H12O5/c1-7-5-8-12(11(18)6-7)14(20-15(8)19)13-9(16)3-2-4-10(13)17/h2-6,14,16-18H,1H3
InChIKey
GYCHRCQMZRMPJA-UHFFFAOYSA-N
Compound name
3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.06848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.075756 157.2
[M+Na]+ 295.057698 167.8
[M-H]- 271.061204 163.3
[M+NH4]+ 290.102303 173.8
[M+K]+ 311.031638 164.4
[M+H-H2O]+ 255.065740 152.0
[M+HCOO]- 317.066681 176.1
[M+CH3COO]- 331.082331 193.0
[M+Na-2H]- 293.043146 160.0
[M]+ 272.06793142 159.1
[M]- 272.06902858 159.1
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.