CID 487106

2-hydroxy-3-(4-hydroxy-3-methyl-butyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C15H16O4
SMILES
CC(CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)CO
InChI
InChI=1S/C15H16O4/c1-9(8-16)6-7-12-13(17)10-4-2-3-5-11(10)14(18)15(12)19/h2-5,9,16-17H,6-8H2,1H3
InChIKey
KQBHONIWLMWQMT-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(4-hydroxy-3-methylbutyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.10486 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11214 156.7
[M+Na]+ 283.09408 164.7
[M-H]- 259.09758 158.8
[M+NH4]+ 278.13868 173.6
[M+K]+ 299.06802 160.8
[M+H-H2O]+ 243.10212 150.9
[M+HCOO]- 305.10306 174.8
[M+CH3COO]- 319.11871 194.5
[M+Na-2H]- 281.07953 159.2
[M]+ 260.10431 157.7
[M]- 260.10541 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.