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
2
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]+ 301.08190 162.7
[M+Na]+ 323.06384 172.3
[M-H]- 299.06734 164.9
[M+NH4]+ 318.10844 177.7
[M+K]+ 339.03778 167.7
[M+H-H2O]+ 283.07188 156.4
[M+HCOO]- 345.07282 181.2
[M+CH3COO]- 359.08847 206.4
[M+Na-2H]- 321.04929 167.2
[M]+ 300.07407 161.8
[M]- 300.07517 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.