CID 458955

Schembl10605010

Structural Information

Molecular Formula
C28H22Br2N4O2
SMILES
CC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=C(C3=O)C(=CC(=C4N)Br)NC5=CC=C(C=C5)C)N)Br
InChI
InChI=1S/C28H22Br2N4O2/c1-13-3-7-15(8-4-13)33-19-11-17(29)25(31)23-21(19)27(35)24-22(28(23)36)20(12-18(30)26(24)32)34-16-9-5-14(2)6-10-16/h3-12,33-34H,31-32H2,1-2H3
InChIKey
ZJJKEESVJPXOHP-UHFFFAOYSA-N
Compound name
1,5-diamino-2,6-dibromo-4,8-bis(4-methylanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

604.0109 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.01818 220.2
[M+Na]+ 627.00012 226.9
[M-H]- 603.00362 230.6
[M+NH4]+ 622.04472 228.4
[M+K]+ 642.97406 210.8
[M+H-H2O]+ 587.00816 221.2
[M+HCOO]- 649.00910 232.3
[M+CH3COO]- 663.02475 227.4
[M+Na-2H]- 624.98557 219.6
[M]+ 604.01035 250.3
[M]- 604.01145 250.3
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