CID 5484515

Einecs 221-871-5

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)[N+](=O)[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)18-14(24(30)31)6-8-16(27)20(18)22(19)29/h2-10,23,25-27H,1H3
InChIKey
ZSWIUCCRFLSRIH-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-4-[3-(1-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
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 194.2
[M+Na]+ 443.08498 207.9
[M+NH4]+ 438.12958 199.5
[M+K]+ 459.05892 205.1
[M-H]- 419.08848 198.7
[M+Na-2H]- 441.07043 197.9
[M]+ 420.09521 197.1
[M]- 420.09631 197.1
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