CID 68111

Chrysophanic acid 9-anthrone

Structural Information

Molecular Formula
C15H12O3
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=CC=C3O
InChI
InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3
InChIKey
ZZBWSNKBZKPGAK-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-3-methyl-10H-anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6
References

823
Patents

240.07864 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.085916 149.9
[M+Na]+ 263.067858 160.3
[M-H]- 239.071364 153.6
[M+NH4]+ 258.112463 169.0
[M+K]+ 279.041798 155.3
[M+H-H2O]+ 223.075900 144.1
[M+HCOO]- 285.076841 168.3
[M+CH3COO]- 299.092491 162.6
[M+Na-2H]- 261.053306 156.0
[M]+ 240.07809142 149.9
[M]- 240.07918858 149.9
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