CID 2815774

Mls000858819

Structural Information

Molecular Formula
C17H16N2O5
SMILES
COC1=CC=C(C=C1)C2=NOC(C2)COC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H16N2O5/c1-22-14-6-2-12(3-7-14)17-10-16(24-18-17)11-23-15-8-4-13(5-9-15)19(20)21/h2-9,16H,10-11H2,1H3
InChIKey
YVQXLBJIPYSRSE-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

328.10593 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11321 174.6
[M+Na]+ 351.09515 180.3
[M-H]- 327.09865 183.9
[M+NH4]+ 346.13975 186.0
[M+K]+ 367.06909 174.4
[M+H-H2O]+ 311.10319 169.6
[M+HCOO]- 373.10413 197.7
[M+CH3COO]- 387.11978 201.2
[M+Na-2H]- 349.08060 180.1
[M]+ 328.10538 176.3
[M]- 328.10648 176.3
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.