CID 4461420

Chembl381234

Structural Information

Molecular Formula
C21H15N3O6
SMILES
COC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)O)C3=NC4=CC=CC=C4O3)[N+](=O)[O-]
InChI
InChI=1S/C21H15N3O6/c1-29-19-9-6-12(10-16(19)24(27)28)20(26)22-13-7-8-17(25)14(11-13)21-23-15-4-2-3-5-18(15)30-21/h2-11,25H,1H3,(H,22,26)
InChIKey
MSQMFMPDFFNQDD-UHFFFAOYSA-N
Compound name
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-methoxy-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

405.0961 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10338 191.2
[M+Na]+ 428.08532 197.7
[M-H]- 404.08882 201.3
[M+NH4]+ 423.12992 199.4
[M+K]+ 444.05926 190.6
[M+H-H2O]+ 388.09336 185.6
[M+HCOO]- 450.09430 213.9
[M+CH3COO]- 464.10995 217.1
[M+Na-2H]- 426.07077 197.7
[M]+ 405.09555 194.0
[M]- 405.09665 194.0
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

No patent data available for this compound.