CID 65731

1,4-diamino-2,3-dichloroanthraquinone

Structural Information

Molecular Formula
C14H8Cl2N2O2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)Cl)Cl)N
InChI
InChI=1S/C14H8Cl2N2O2/c15-9-10(16)12(18)8-7(11(9)17)13(19)5-3-1-2-4-6(5)14(8)20/h1-4H,17-18H2
InChIKey
KZYAYVSWIPZDKL-UHFFFAOYSA-N
Compound name
1,4-diamino-2,3-dichloroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2482
Patents

305.99628 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.00356 164.7
[M+Na]+ 328.98550 178.0
[M-H]- 304.98900 169.8
[M+NH4]+ 324.03010 183.2
[M+K]+ 344.95944 170.7
[M+H-H2O]+ 288.99354 160.6
[M+HCOO]- 350.99448 177.7
[M+CH3COO]- 365.01013 177.1
[M+Na-2H]- 326.97095 168.1
[M]+ 305.99573 167.2
[M]- 305.99683 167.2
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