CID 5335430

1262430-87-4

Structural Information

Molecular Formula
C17H11NO4S
SMILES
C1=CSC(=C1)C(=O)/C=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H11NO4S/c19-15(17-2-1-11-23-17)9-7-14-8-10-16(22-14)12-3-5-13(6-4-12)18(20)21/h1-11H/b9-7+
InChIKey
BMGYXFSAZSOHKH-VQHVLOKHSA-N
Compound name
(E)-3-[5-(4-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 171.4
[M+Na]+ 348.03012 185.0
[M+NH4]+ 343.07472 179.2
[M+K]+ 364.00406 182.5
[M-H]- 324.03362 178.7
[M+Na-2H]- 346.01557 179.2
[M]+ 325.04035 175.7
[M]- 325.04145 175.7
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.