CID 25528

12217-79-7

Structural Information

Molecular Formula
C14H9ClN2O4
SMILES
C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=C(C=C3O)Cl)N)O
InChI
InChI=1S/C14H9ClN2O4/c15-4-3-7(19)10-11(12(4)17)14(21)9-6(18)2-1-5(16)8(9)13(10)20/h1-3,18-19H,16-17H2
InChIKey
SIRMWLMEYFPGAD-UHFFFAOYSA-N
Compound name
1,5-diamino-2-chloro-4,8-dihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

31
Patents

304.0251 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.032376 163.8
[M+Na]+ 327.014318 176.4
[M-H]- 303.017824 167.4
[M+NH4]+ 322.058923 180.6
[M+K]+ 342.988258 170.2
[M+H-H2O]+ 287.022360 159.3
[M+HCOO]- 349.023301 179.0
[M+CH3COO]- 363.038951 207.7
[M+Na-2H]- 324.999766 166.8
[M]+ 304.02455142 164.8
[M]- 304.02564858 164.8
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