CID 3013288

785836-59-1

Structural Information

Molecular Formula
C21H15N3O4
SMILES
C1=CC=C(C=C1)CC2=NC3=C(O2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H15N3O4/c25-21(15-6-9-17(10-7-15)24(26)27)22-16-8-11-19-18(13-16)23-20(28-19)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,22,25)
InChIKey
XWLSRUVMJAZXJU-UHFFFAOYSA-N
Compound name
N-(2-benzyl-1,3-benzoxazol-5-yl)-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

373.10626 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11354 185.4
[M+Na]+ 396.09548 191.3
[M-H]- 372.09898 195.9
[M+NH4]+ 391.14008 195.3
[M+K]+ 412.06942 183.3
[M+H-H2O]+ 356.10352 179.5
[M+HCOO]- 418.10446 209.4
[M+CH3COO]- 432.12011 212.5
[M+Na-2H]- 394.08093 192.9
[M]+ 373.10571 186.5
[M]- 373.10681 186.5
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.