CID 72749

6,7-dichloro-1,4-bis-(4-toluidino)anthraquinone

Structural Information

Molecular Formula
C28H20Cl2N2O2
SMILES
CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)C)C(=O)C5=CC(=C(C=C5C3=O)Cl)Cl
InChI
InChI=1S/C28H20Cl2N2O2/c1-15-3-7-17(8-4-15)31-23-11-12-24(32-18-9-5-16(2)6-10-18)26-25(23)27(33)19-13-21(29)22(30)14-20(19)28(26)34/h3-14,31-32H,1-2H3
InChIKey
UHUSIGIXPSHDGG-UHFFFAOYSA-N
Compound name
6,7-dichloro-1,4-bis(4-methylanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

486.09018 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.09746 218.5
[M+Na]+ 509.07940 229.3
[M-H]- 485.08290 229.1
[M+NH4]+ 504.12400 229.0
[M+K]+ 525.05334 220.2
[M+H-H2O]+ 469.08744 208.5
[M+HCOO]- 531.08838 229.8
[M+CH3COO]- 545.10403 227.1
[M+Na-2H]- 507.06485 219.4
[M]+ 486.08963 223.6
[M]- 486.09073 223.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe