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

literature stripe

Patent stripe

patents stripe