CID 86573644

Pyranonaphthoquinone psychorubrin

Structural Information

Molecular Formula
C13H12O4
SMILES
C1C2C(COC1O)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C13H12O4/c14-11-5-9-10(6-17-11)13(16)8-4-2-1-3-7(8)12(9)15/h1-4,9-11,14H,5-6H2
InChIKey
UMPNAEYZOIMTGO-UHFFFAOYSA-N
Compound name
3-hydroxy-3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene-5,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

232.07356 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08084 145.5
[M+Na]+ 255.06278 153.6
[M-H]- 231.06628 150.2
[M+NH4]+ 250.10738 163.7
[M+K]+ 271.03672 151.3
[M+H-H2O]+ 215.07082 139.5
[M+HCOO]- 277.07176 161.3
[M+CH3COO]- 291.08741 189.2
[M+Na-2H]- 253.04823 151.9
[M]+ 232.07301 143.4
[M]- 232.07411 143.4
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.