CID 96191

Rubiadin 1-methyl ether

Structural Information

Molecular Formula
C16H12O4
SMILES
CC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O
InChI
InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3
InChIKey
NTBUBTCXACOEEC-UHFFFAOYSA-N
Compound name
3-hydroxy-1-methoxy-2-methylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

42
Patents

268.07355 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.080826 155.6
[M+Na]+ 291.062768 166.9
[M-H]- 267.066274 160.9
[M+NH4]+ 286.107373 174.3
[M+K]+ 307.036708 162.8
[M+H-H2O]+ 251.070810 149.3
[M+HCOO]- 313.071751 175.5
[M+CH3COO]- 327.087401 199.5
[M+Na-2H]- 289.048216 161.1
[M]+ 268.07300142 158.9
[M]- 268.07409858 158.9
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