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
1
Annotation Hits

21
References

67
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 166.5
[M+Na]+ 319.09408 180.3
[M+NH4]+ 314.13868 174.2
[M+K]+ 335.06802 173.5
[M-H]- 295.09758 168.5
[M+Na-2H]- 317.07953 170.5
[M]+ 296.10431 169.0
[M]- 296.10541 169.0
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