CID 4667401

3263-48-7

Structural Information

Molecular Formula
C21H14N2O7
SMILES
C1=CC(=CC(=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)[N+](=O)[O-])CO
InChI
InChI=1S/C21H14N2O7/c24-9-10-2-1-3-11(8-10)22-12-4-6-14(25)18-16(12)20(27)19-15(26)7-5-13(23(29)30)17(19)21(18)28/h1-8,22,24-26H,9H2
InChIKey
JKKUOQZOESABJX-UHFFFAOYSA-N
Compound name
1,5-dihydroxy-4-[3-(hydroxymethyl)anilino]-8-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

406.0801 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08738 187.7
[M+Na]+ 429.06932 194.1
[M-H]- 405.07282 192.9
[M+NH4]+ 424.11392 196.8
[M+K]+ 445.04326 185.4
[M+H-H2O]+ 389.07736 183.1
[M+HCOO]- 451.07830 205.3
[M+CH3COO]- 465.09395 217.9
[M+Na-2H]- 427.05477 193.6
[M]+ 406.07955 186.6
[M]- 406.08065 186.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe