CID 14503052

5,7-dihydroxy-4-methylphthalide

Structural Information

Molecular Formula
C9H8O4
SMILES
CC1=C2COC(=O)C2=C(C=C1O)O
InChI
InChI=1S/C9H8O4/c1-4-5-3-13-9(12)8(5)7(11)2-6(4)10/h2,10-11H,3H2,1H3
InChIKey
GXYQICKPCCBIIX-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-4-methyl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

180.04225 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 132.1
[M+Na]+ 203.03147 142.9
[M-H]- 179.03497 136.0
[M+NH4]+ 198.07607 153.2
[M+K]+ 219.00541 141.2
[M+H-H2O]+ 163.03951 128.3
[M+HCOO]- 225.04045 153.0
[M+CH3COO]- 239.05610 176.1
[M+Na-2H]- 201.01692 137.7
[M]+ 180.04170 133.8
[M]- 180.04280 133.8
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