CID 175017

Einecs 276-562-8

Structural Information

Molecular Formula
C15H12N2O5
SMILES
C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)O)NCO)O
InChI
InChI=1S/C15H12N2O5/c16-6-1-3-8(19)12-10(6)14(21)11-7(17-5-18)2-4-9(20)13(11)15(12)22/h1-4,17-20H,5,16H2
InChIKey
RBHYYUCRMUOUNL-UHFFFAOYSA-N
Compound name
1-amino-4,5-dihydroxy-8-(hydroxymethylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

300.07462 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.081896 162.7
[M+Na]+ 323.063838 172.3
[M-H]- 299.067344 164.9
[M+NH4]+ 318.108443 177.7
[M+K]+ 339.037778 167.7
[M+H-H2O]+ 283.071880 156.4
[M+HCOO]- 345.072821 181.2
[M+CH3COO]- 359.088471 206.4
[M+Na-2H]- 321.049286 167.2
[M]+ 300.07407142 161.8
[M]- 300.07516858 161.8
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

No patent data available for this compound.