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

literature stripe

Patent stripe

patents stripe