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]+ 297.112136 165.5
[M+Na]+ 319.094078 174.2
[M-H]- 295.097584 168.7
[M+NH4]+ 314.138683 181.9
[M+K]+ 335.068018 169.3
[M+H-H2O]+ 279.102120 159.1
[M+HCOO]- 341.103061 182.2
[M+CH3COO]- 355.118711 202.8
[M+Na-2H]- 317.079526 168.9
[M]+ 296.10431142 166.7
[M]- 296.10540858 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

literature stripe

Patent stripe

patents stripe