CID 459343

3-amino-4-bromo-2-anthraquinonecarboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

344.96368 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.97096 166.3
[M+Na]+ 367.95290 178.7
[M-H]- 343.95640 173.0
[M+NH4]+ 362.99750 184.2
[M+K]+ 383.92684 166.5
[M+H-H2O]+ 327.96094 165.3
[M+HCOO]- 389.96188 183.2
[M+CH3COO]- 403.97753 210.0
[M+Na-2H]- 365.93835 170.9
[M]+ 344.96313 184.4
[M]- 344.96423 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

No literature data available for this compound.

Patent stripe

patents stripe