CID 313371

57999-03-8

Structural Information

Molecular Formula
C12H10O6
SMILES
C1=CC(=O)C2=C(C(=C(C(=C2C1=O)O)CO)CO)O
InChI
InChI=1S/C12H10O6/c13-3-5-6(4-14)12(18)10-8(16)2-1-7(15)9(10)11(5)17/h1-2,13-14,17-18H,3-4H2
InChIKey
UKIJXKRMFLDSMY-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-6,7-bis(hydroxymethyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

250.04774 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05502 148.9
[M+Na]+ 273.03696 159.1
[M-H]- 249.04046 149.4
[M+NH4]+ 268.08156 165.2
[M+K]+ 289.01090 155.2
[M+H-H2O]+ 233.04500 144.0
[M+HCOO]- 295.04594 166.2
[M+CH3COO]- 309.06159 187.5
[M+Na-2H]- 271.02241 152.2
[M]+ 250.04719 149.7
[M]- 250.04829 149.7
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

No patent data available for this compound.