CID 3013303

Chembl242162

Structural Information

Molecular Formula
C22H16ClN3O4
SMILES
C1=CC(=CC=C1CC2=NC3=C(O2)C=CC(=C3)NC(=O)CC4=CC=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C22H16ClN3O4/c23-16-5-1-15(2-6-16)12-22-25-19-13-17(7-10-20(19)30-22)24-21(27)11-14-3-8-18(9-4-14)26(28)29/h1-10,13H,11-12H2,(H,24,27)
InChIKey
GBECFXBNGICMIX-UHFFFAOYSA-N
Compound name
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-(4-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

421.08295 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09023 200.0
[M+Na]+ 444.07217 206.8
[M-H]- 420.07567 210.2
[M+NH4]+ 439.11677 209.0
[M+K]+ 460.04611 197.4
[M+H-H2O]+ 404.08021 194.5
[M+HCOO]- 466.08115 218.9
[M+CH3COO]- 480.09680 220.1
[M+Na-2H]- 442.05762 205.4
[M]+ 421.08240 204.3
[M]- 421.08350 204.3
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.