CID 126522

10-propionyl dithranol

Structural Information

Molecular Formula
C17H14O4
SMILES
CCC(=O)C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O
InChI
InChI=1S/C17H14O4/c1-2-11(18)14-9-5-3-7-12(19)15(9)17(21)16-10(14)6-4-8-13(16)20/h3-8,14,19-20H,2H2,1H3
InChIKey
KRTYVWKREPCSNP-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-10-propanoyl-10H-anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

30
Patents

282.0892 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09648 160.8
[M+Na]+ 305.07842 170.0
[M-H]- 281.08192 164.2
[M+NH4]+ 300.12302 177.8
[M+K]+ 321.05236 165.3
[M+H-H2O]+ 265.08646 154.6
[M+HCOO]- 327.08740 177.8
[M+CH3COO]- 341.10305 199.8
[M+Na-2H]- 303.06387 164.8
[M]+ 282.08865 161.7
[M]- 282.08975 161.7
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.