CID 53271

Butantrone

Structural Information

Molecular Formula
C18H16O4
SMILES
CCCC(=O)C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O
InChI
InChI=1S/C18H16O4/c1-2-5-12(19)15-10-6-3-8-13(20)16(10)18(22)17-11(15)7-4-9-14(17)21/h3-4,6-9,15,20-21H,2,5H2,1H3
InChIKey
AHZXFRRDQXXPJD-UHFFFAOYSA-N
Compound name
10-butanoyl-1,8-dihydroxy-10H-anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

73
Patents

296.10486 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11214 165.5
[M+Na]+ 319.09408 174.2
[M-H]- 295.09758 168.7
[M+NH4]+ 314.13868 181.9
[M+K]+ 335.06802 169.3
[M+H-H2O]+ 279.10212 159.1
[M+HCOO]- 341.10306 182.2
[M+CH3COO]- 355.11871 202.8
[M+Na-2H]- 317.07953 168.9
[M]+ 296.10431 166.7
[M]- 296.10541 166.7
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.