CID 5377530

1-(4-nitrophenyl)-3-(2-thienyl)-2-propen-1-one

Structural Information

Molecular Formula
C13H9NO3S
SMILES
C1=CSC(=C1)/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO3S/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+
InChIKey
QZLINQZBUKTXIZ-BQYQJAHWSA-N
Compound name
(E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

66
Patents

259.0303 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.037576 158.7
[M+Na]+ 282.019518 165.4
[M-H]- 258.023024 165.8
[M+NH4]+ 277.064123 176.5
[M+K]+ 297.993458 157.2
[M+H-H2O]+ 242.027560 156.5
[M+HCOO]- 304.028501 179.6
[M+CH3COO]- 318.044151 185.5
[M+Na-2H]- 280.004966 161.1
[M]+ 259.02975142 158.5
[M]- 259.03084858 158.5
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

patents stripe