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
1
Annotation Hits

0
References

1
Patents

360.96982 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.97710 170.2
[M+Na]+ 383.95904 181.3
[M-H]- 359.96254 177.5
[M+NH4]+ 379.00364 186.7
[M+K]+ 399.93298 165.1
[M+H-H2O]+ 343.96708 171.9
[M+HCOO]- 405.96802 190.1
[M+CH3COO]- 419.98367 211.4
[M+Na-2H]- 381.94449 176.8
[M]+ 360.96927 186.2
[M]- 360.97037 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