CID 482192

2,4,6-trihydroxy-3-nitro-n-[2-(4-phenoxyphenoxy)ethyl]benzamide

Structural Information

Molecular Formula
C21H18N2O8
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)OCCNC(=O)C3=C(C(=C(C=C3O)O)[N+](=O)[O-])O
InChI
InChI=1S/C21H18N2O8/c24-16-12-17(25)19(23(28)29)20(26)18(16)21(27)22-10-11-30-13-6-8-15(9-7-13)31-14-4-2-1-3-5-14/h1-9,12,24-26H,10-11H2,(H,22,27)
InChIKey
ILZTUXCOJFPVIR-UHFFFAOYSA-N
Compound name
2,4,6-trihydroxy-3-nitro-N-[2-(4-phenoxyphenoxy)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.10632 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.113596 193.9
[M+Na]+ 449.095538 197.0
[M-H]- 425.099044 199.9
[M+NH4]+ 444.140143 199.4
[M+K]+ 465.069478 189.9
[M+H-H2O]+ 409.103580 187.9
[M+HCOO]- 471.104521 214.3
[M+CH3COO]- 485.120171 216.6
[M+Na-2H]- 447.080986 197.7
[M]+ 426.10577142 193.9
[M]- 426.10686858 193.9
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

No patent data available for this compound.