CID 5485529

68516-55-2

Structural Information

Molecular Formula
C14H8BrN3O4
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C2=O)C(=C(C=C3N)Br)N
InChI
InChI=1S/C14H8BrN3O4/c15-6-4-7(16)10-11(12(6)17)13(19)5-2-1-3-8(18(21)22)9(5)14(10)20/h1-4H,16-17H2
InChIKey
XSTBDPPWAZQHLQ-UHFFFAOYSA-N
Compound name
1,4-diamino-2-bromo-5-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

360.96982 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.977096 170.2
[M+Na]+ 383.959038 181.3
[M-H]- 359.962544 177.5
[M+NH4]+ 379.003643 186.7
[M+K]+ 399.932978 165.1
[M+H-H2O]+ 343.967080 171.9
[M+HCOO]- 405.968021 190.1
[M+CH3COO]- 419.983671 211.4
[M+Na-2H]- 381.944486 176.8
[M]+ 360.96927142 186.2
[M]- 360.97036858 186.2
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