CID 344452

2-bromomethyl-anthraquinone

Structural Information

Molecular Formula
C15H9BrO2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CBr
InChI
InChI=1S/C15H9BrO2/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7H,8H2
InChIKey
FCETXLHFBYOVCV-UHFFFAOYSA-N
Compound name
2-(bromomethyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
Patents

299.97858 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.98586 157.8
[M+Na]+ 322.96780 170.7
[M-H]- 298.97130 166.0
[M+NH4]+ 318.01240 178.9
[M+K]+ 338.94174 158.6
[M+H-H2O]+ 282.97584 157.6
[M+HCOO]- 344.97678 176.7
[M+CH3COO]- 358.99243 172.5
[M+Na-2H]- 320.95325 165.8
[M]+ 299.97803 177.1
[M]- 299.97913 177.1
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