CID 122635

Emodin anthrone

Structural Information

Molecular Formula
C15H12O4
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O
InChI
InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3
InChIKey
LAJSXCAVRQXZIO-UHFFFAOYSA-N
Compound name
1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

243
Patents

256.07355 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.080826 153.4
[M+Na]+ 279.062768 164.0
[M-H]- 255.066274 156.1
[M+NH4]+ 274.107373 171.3
[M+K]+ 295.036708 159.0
[M+H-H2O]+ 239.070810 147.9
[M+HCOO]- 301.071751 170.4
[M+CH3COO]- 315.087401 192.7
[M+Na-2H]- 277.048216 158.5
[M]+ 256.07300142 153.6
[M]- 256.07409858 153.6
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