CID 5483103

9,10-anthracenedione, 1,5-dihydroxy-4-nitro-8-(phenylamino)-

Structural Information

Molecular Formula
C20H12N2O6
SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)[N+](=O)[O-]
InChI
InChI=1S/C20H12N2O6/c23-13-8-6-11(21-10-4-2-1-3-5-10)15-17(13)20(26)16-12(22(27)28)7-9-14(24)18(16)19(15)25/h1-9,21,23-24H
InChIKey
PHLHEYMNKXWDMC-UHFFFAOYSA-N
Compound name
1-anilino-4,8-dihydroxy-5-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

376.06955 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07683 180.4
[M+Na]+ 399.05877 187.4
[M-H]- 375.06227 186.8
[M+NH4]+ 394.10337 191.4
[M+K]+ 415.03271 178.5
[M+H-H2O]+ 359.06681 175.9
[M+HCOO]- 421.06775 199.9
[M+CH3COO]- 435.08340 213.3
[M+Na-2H]- 397.04422 187.5
[M]+ 376.06900 178.9
[M]- 376.07010 178.9
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

patents stripe