CID 442739

Refchem:1093012

Structural Information

Molecular Formula
C11H8O4
SMILES
CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O
InChI
InChI=1S/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12-13H,1H3
InChIKey
KILMMLMKSQWMTN-UHFFFAOYSA-N
Compound name
4,8-dihydroxy-3-methylnaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

90
Patents

204.04225 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04953 137.5
[M+Na]+ 227.03147 148.6
[M-H]- 203.03497 140.8
[M+NH4]+ 222.07607 157.2
[M+K]+ 243.00541 145.1
[M+H-H2O]+ 187.03951 132.7
[M+HCOO]- 249.04045 158.0
[M+CH3COO]- 263.05610 182.8
[M+Na-2H]- 225.01692 142.8
[M]+ 204.04170 138.3
[M]- 204.04280 138.3
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