CID 330539

6-methoxyphthalide

Structural Information

Molecular Formula
C9H8O3
SMILES
COC1=CC2=C(COC2=O)C=C1
InChI
InChI=1S/C9H8O3/c1-11-7-3-2-6-5-12-9(10)8(6)4-7/h2-4H,5H2,1H3
InChIKey
YEGQYRDJSUITQT-UHFFFAOYSA-N
Compound name
6-methoxy-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

95
Patents

164.04735 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.054626 128.6
[M+Na]+ 187.036568 138.6
[M-H]- 163.040074 134.5
[M+NH4]+ 182.081173 151.2
[M+K]+ 203.010508 138.1
[M+H-H2O]+ 147.044610 124.0
[M+HCOO]- 209.045551 152.4
[M+CH3COO]- 223.061201 176.5
[M+Na-2H]- 185.022016 136.3
[M]+ 164.04680142 131.7
[M]- 164.04789858 131.7
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