CID 10469084

1-o-methylemodin

Structural Information

Molecular Formula
C16H12O5
SMILES
CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O
InChI
InChI=1S/C16H12O5/c1-7-3-9-14(12(4-7)21-2)16(20)13-10(15(9)19)5-8(17)6-11(13)18/h3-6,17-18H,1-2H3
InChIKey
IKIAXVIGUJMLHC-UHFFFAOYSA-N
Compound name
1,3-dihydroxy-8-methoxy-6-methylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

284.06848 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 158.9
[M+Na]+ 307.05770 170.4
[M-H]- 283.06120 163.1
[M+NH4]+ 302.10230 176.4
[M+K]+ 323.03164 166.3
[M+H-H2O]+ 267.06574 152.8
[M+HCOO]- 329.06668 177.3
[M+CH3COO]- 343.08233 200.9
[M+Na-2H]- 305.04315 163.4
[M]+ 284.06793 162.3
[M]- 284.06903 162.3
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