CID 9578693

N-((3-nitrophenyl)methylene)-3-(2-thienyl)-5-isoxazolamine

Structural Information

Molecular Formula
C14H9N3O3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=N/C2=CC(=NO2)C3=CC=CS3
InChI
InChI=1S/C14H9N3O3S/c18-17(19)11-4-1-3-10(7-11)9-15-14-8-12(16-20-14)13-5-2-6-21-13/h1-9H/b15-9+
InChIKey
UVTUVASQOWLDBE-OQLLNIDSSA-N
Compound name
(E)-1-(3-nitrophenyl)-N-(3-thiophen-2-yl-1,2-oxazol-5-yl)methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.03647 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.04375 166.3
[M+Na]+ 322.02569 175.2
[M-H]- 298.02919 178.5
[M+NH4]+ 317.07029 182.2
[M+K]+ 337.99963 168.3
[M+H-H2O]+ 282.03373 162.9
[M+HCOO]- 344.03467 191.7
[M+CH3COO]- 358.05032 196.0
[M+Na-2H]- 320.01114 171.5
[M]+ 299.03592 169.8
[M]- 299.03702 169.8
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.