CID 16205366

1,8-diamino-2,4,5,7-tetrachloroanthraquinone

Structural Information

Molecular Formula
C14H6Cl4N2O2
SMILES
C1=C(C2=C(C(=C1Cl)N)C(=O)C3=C(C2=O)C(=CC(=C3N)Cl)Cl)Cl
InChI
InChI=1S/C14H6Cl4N2O2/c15-3-1-5(17)11(19)9-7(3)13(21)8-4(16)2-6(18)12(20)10(8)14(9)22/h1-2H,19-20H2
InChIKey
ADWASFABXNYXBP-UHFFFAOYSA-N
Compound name
1,8-diamino-2,4,5,7-tetrachloroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

373.91833 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.92561 178.4
[M+Na]+ 396.90755 192.2
[M-H]- 372.91105 180.8
[M+NH4]+ 391.95215 194.1
[M+K]+ 412.88149 185.1
[M+H-H2O]+ 356.91559 176.2
[M+HCOO]- 418.91653 180.4
[M+CH3COO]- 432.93218 188.4
[M+Na-2H]- 394.89300 177.9
[M]+ 373.91778 181.3
[M]- 373.91888 181.3
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