CID 149782

79560-36-4

Structural Information

Molecular Formula
C16H12O5
SMILES
COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
InChI
InChI=1S/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3
InChIKey
OBAYLECORSQIQW-UHFFFAOYSA-N
Compound name
1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

284.06848 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 159.0
[M+Na]+ 307.05770 169.7
[M-H]- 283.06120 162.9
[M+NH4]+ 302.10230 176.2
[M+K]+ 323.03164 165.4
[M+H-H2O]+ 267.06574 152.7
[M+HCOO]- 329.06668 177.5
[M+CH3COO]- 343.08233 199.5
[M+Na-2H]- 305.04315 164.2
[M]+ 284.06793 162.0
[M]- 284.06903 162.0
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.