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]+ 427.11360 193.9
[M+Na]+ 449.09554 197.0
[M-H]- 425.09904 199.9
[M+NH4]+ 444.14014 199.4
[M+K]+ 465.06948 189.9
[M+H-H2O]+ 409.10358 187.9
[M+HCOO]- 471.10452 214.3
[M+CH3COO]- 485.12017 216.6
[M+Na-2H]- 447.08099 197.7
[M]+ 426.10577 193.9
[M]- 426.10687 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.