CID 132904

Ms-444

Structural Information

Molecular Formula
C13H10O4
SMILES
CC1=C2C(=CO1)CC3=C(C=CC(=C3C2=O)O)O
InChI
InChI=1S/C13H10O4/c1-6-11-7(5-17-6)4-8-9(14)2-3-10(15)12(8)13(11)16/h2-3,5,14-15H,4H2,1H3
InChIKey
TZUYDLKHNQUNKS-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-3-methyl-9H-benzo[f][2]benzofuran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

6
Patents

230.0579 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06518 145.5
[M+Na]+ 253.04712 156.8
[M-H]- 229.05062 150.4
[M+NH4]+ 248.09172 165.7
[M+K]+ 269.02106 153.7
[M+H-H2O]+ 213.05516 141.2
[M+HCOO]- 275.05610 164.8
[M+CH3COO]- 289.07175 159.4
[M+Na-2H]- 251.03257 151.1
[M]+ 230.05735 147.9
[M]- 230.05845 147.9
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