CID 271593

6363-90-2

Structural Information

Molecular Formula
C15H8BrNO4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)C(=O)O)Br
InChI
InChI=1S/C15H8BrNO4/c16-9-5-8(15(20)21)12(17)11-10(9)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2,(H,20,21)
InChIKey
LFKLTGPCMCEKPE-UHFFFAOYSA-N
Compound name
1-amino-4-bromo-9,10-dioxoanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

100
Patents

344.96368 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.970956 166.3
[M+Na]+ 367.952898 178.7
[M-H]- 343.956404 173.0
[M+NH4]+ 362.997503 184.2
[M+K]+ 383.926838 166.5
[M+H-H2O]+ 327.960940 165.3
[M+HCOO]- 389.961881 183.2
[M+CH3COO]- 403.977531 210.0
[M+Na-2H]- 365.938346 170.9
[M]+ 344.96313142 184.4
[M]- 344.96422858 184.4
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

patents stripe