CID 5484516

Einecs 221-872-0

Structural Information

Molecular Formula
C22H16N2O7
SMILES
CC(C1=CC(=CC=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C22H16N2O7/c1-10(25)11-3-2-4-12(9-11)23-13-5-7-15(26)19-17(13)21(28)20-16(27)8-6-14(24(30)31)18(20)22(19)29/h2-10,23,25-27H,1H3
InChIKey
NJAPNCQWPKMTGE-UHFFFAOYSA-N
Compound name
1,5-dihydroxy-4-[3-(1-hydroxyethyl)anilino]-8-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.09576 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.10304 191.6
[M+Na]+ 443.08498 197.3
[M-H]- 419.08848 196.6
[M+NH4]+ 438.12958 200.1
[M+K]+ 459.05892 189.1
[M+H-H2O]+ 403.09302 187.2
[M+HCOO]- 465.09396 207.9
[M+CH3COO]- 479.10961 221.7
[M+Na-2H]- 441.07043 196.1
[M]+ 420.09521 190.3
[M]- 420.09631 190.3
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.