CID 116600

Einecs 264-813-4

Structural Information

Molecular Formula
C26H16Cl2N2O2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NC4=CC(=CC=C4)Cl)NC5=CC(=CC=C5)Cl
InChI
InChI=1S/C26H16Cl2N2O2/c27-15-5-3-7-17(13-15)29-21-11-12-22(30-18-8-4-6-16(28)14-18)24-23(21)25(31)19-9-1-2-10-20(19)26(24)32/h1-14,29-30H
InChIKey
UHYDAQBNVKNRJR-UHFFFAOYSA-N
Compound name
1,4-bis(3-chloroanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.05887 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.06615 207.6
[M+Na]+ 481.04809 217.8
[M-H]- 457.05159 218.0
[M+NH4]+ 476.09269 218.7
[M+K]+ 497.02203 208.6
[M+H-H2O]+ 441.05613 197.8
[M+HCOO]- 503.05707 219.8
[M+CH3COO]- 517.07272 216.6
[M+Na-2H]- 479.03354 211.2
[M]+ 458.05832 211.3
[M]- 458.05942 211.3
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