CID 5483848

9,10-anthracenedione, 1,8-dihydroxy-4-(((2-hydroxyethyl)phenyl)amino)-5-nitro-

Structural Information

Molecular Formula
C22H16N2O7
SMILES
C1=CC=C(C(=C1)CCO)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)[N+](=O)[O-])O
InChI
InChI=1S/C22H16N2O7/c25-10-9-11-3-1-2-4-12(11)23-13-5-7-15(26)19-17(13)21(28)18-14(24(30)31)6-8-16(27)20(18)22(19)29/h1-8,23,25-27H,9-10H2
InChIKey
CFPXMCKUVHXIKD-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-4-[2-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.09576 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.10304 192.3
[M+Na]+ 443.08498 198.3
[M-H]- 419.08848 197.2
[M+NH4]+ 438.12958 200.8
[M+K]+ 459.05892 189.3
[M+H-H2O]+ 403.09302 187.5
[M+HCOO]- 465.09396 209.5
[M+CH3COO]- 479.10961 220.8
[M+Na-2H]- 441.07043 197.7
[M]+ 420.09521 191.4
[M]- 420.09631 191.4
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.