CID 459400

3-amino-4-bromo-9,10-dioxo-anthracene-2-sulfonic acid

Structural Information

Molecular Formula
C14H8BrNO5S
SMILES
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)Br)N)S(=O)(=O)O
InChI
InChI=1S/C14H8BrNO5S/c15-11-10-8(5-9(12(11)16)22(19,20)21)13(17)6-3-1-2-4-7(6)14(10)18/h1-5H,16H2,(H,19,20,21)
InChIKey
MFKHWXMWBKROGR-UHFFFAOYSA-N
Compound name
3-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

380.93066 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.93794 164.4
[M+Na]+ 403.91988 177.8
[M-H]- 379.92338 171.1
[M+NH4]+ 398.96448 181.6
[M+K]+ 419.89382 165.1
[M+H-H2O]+ 363.92792 164.4
[M+HCOO]- 425.92886 176.8
[M+CH3COO]- 439.94451 211.8
[M+Na-2H]- 401.90533 171.2
[M]+ 380.93011 185.5
[M]- 380.93121 185.5
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

No patent data available for this compound.