CID 5723982

304677-46-1

Structural Information

Molecular Formula
C17H11NO4S
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)/C=C/C(=O)C3=CC=CS3)[N+](=O)[O-]
InChI
InChI=1S/C17H11NO4S/c19-15(17-6-3-11-23-17)9-7-12-8-10-16(22-12)13-4-1-2-5-14(13)18(20)21/h1-11H/b9-7+
InChIKey
KCPFFDMEWYWMDL-VQHVLOKHSA-N
Compound name
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

325.0409 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04818 177.9
[M+Na]+ 348.03012 185.7
[M-H]- 324.03362 189.7
[M+NH4]+ 343.07472 193.4
[M+K]+ 364.00406 178.0
[M+H-H2O]+ 308.03816 175.7
[M+HCOO]- 370.03910 200.4
[M+CH3COO]- 384.05475 196.7
[M+Na-2H]- 346.01557 179.4
[M]+ 325.04035 181.0
[M]- 325.04145 181.0
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

No patent data available for this compound.