CID 458175

Dibromoanthraquinone

Structural Information

Molecular Formula
C14H6Br2O2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)Br)Br
InChI
InChI=1S/C14H6Br2O2/c15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H
InChIKey
TXWUOIRCWNCWPU-UHFFFAOYSA-N
Compound name
1,2-dibromoanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

276
Patents

363.87344 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.88072 153.8
[M+Na]+ 386.86266 165.8
[M-H]- 362.86616 162.2
[M+NH4]+ 381.90726 172.7
[M+K]+ 402.83660 150.8
[M+H-H2O]+ 346.87070 162.1
[M+HCOO]- 408.87164 168.0
[M+CH3COO]- 422.88729 167.7
[M+Na-2H]- 384.84811 161.1
[M]+ 363.87289 188.3
[M]- 363.87399 188.3
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