CID 41948

3,9-dihydroxybenzanthracene

Structural Information

Molecular Formula
C18H12O2
SMILES
C1=CC2=C(C=CC(=C2)O)C3=CC4=C(C=C31)C=C(C=C4)O
InChI
InChI=1S/C18H12O2/c19-15-4-3-11-10-18-12(7-14(11)9-15)1-2-13-8-16(20)5-6-17(13)18/h1-10,19-20H
InChIKey
CQTBIAMUVNXBKY-UHFFFAOYSA-N
Compound name
benzo[a]anthracene-3,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

260.08374 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09102 155.1
[M+Na]+ 283.07296 166.3
[M-H]- 259.07646 159.9
[M+NH4]+ 278.11756 174.0
[M+K]+ 299.04690 159.6
[M+H-H2O]+ 243.08100 148.1
[M+HCOO]- 305.08194 174.6
[M+CH3COO]- 319.09759 167.7
[M+Na-2H]- 281.05841 165.1
[M]+ 260.08319 156.4
[M]- 260.08429 156.4
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

No patent data available for this compound.