CID 67193

Dtxsid5059581

Structural Information

Molecular Formula
C21H15BrN2O2
SMILES
CC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)Br
InChI
InChI=1S/C21H15BrN2O2/c1-11-6-8-12(9-7-11)24-16-10-15(22)19(23)18-17(16)20(25)13-4-2-3-5-14(13)21(18)26/h2-10,24H,23H2,1H3
InChIKey
SPDRRRCQUXHHLH-UHFFFAOYSA-N
Compound name
1-amino-2-bromo-4-(4-methylanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

372
Patents

406.03168 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.03896 189.1
[M+Na]+ 429.02090 200.6
[M-H]- 405.02440 199.5
[M+NH4]+ 424.06550 204.9
[M+K]+ 444.99484 187.0
[M+H-H2O]+ 389.02894 185.8
[M+HCOO]- 451.02988 207.9
[M+CH3COO]- 465.04553 201.0
[M+Na-2H]- 427.00635 193.6
[M]+ 406.03113 206.4
[M]- 406.03223 206.4
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