CID 11271645

Schembl12167722

Structural Information

Molecular Formula
C27H21N3O6
SMILES
C1=CC=C(C=C1)OCC(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C27H21N3O6/c31-26(18-35-23-7-2-1-3-8-23)28-20-9-13-24(14-10-20)36-25-15-11-21(12-16-25)29-27(32)19-5-4-6-22(17-19)30(33)34/h1-17H,18H2,(H,28,31)(H,29,32)
InChIKey
AWZVQULOYGLSQC-UHFFFAOYSA-N
Compound name
3-nitro-N-[4-[4-[(2-phenoxyacetyl)amino]phenoxy]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

483.14304 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.15032 212.1
[M+Na]+ 506.13226 212.4
[M-H]- 482.13576 223.4
[M+NH4]+ 501.17686 215.5
[M+K]+ 522.10620 204.7
[M+H-H2O]+ 466.14030 203.3
[M+HCOO]- 528.14124 235.5
[M+CH3COO]- 542.15689 234.7
[M+Na-2H]- 504.11771 216.8
[M]+ 483.14249 210.8
[M]- 483.14359 210.8
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