CID 5378535

Chembl239186

Structural Information

Molecular Formula
C16H13NO3S
SMILES
CSC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H13NO3S/c1-21-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(8-6-13)17(19)20/h2-11H,1H3/b11-4+
InChIKey
TWYVPFRYKPHVMX-NYYWCZLTSA-N
Compound name
(E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

299.0616 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06888 167.7
[M+Na]+ 322.05082 173.8
[M-H]- 298.05432 174.3
[M+NH4]+ 317.09542 182.1
[M+K]+ 338.02476 164.5
[M+H-H2O]+ 282.05886 164.3
[M+HCOO]- 344.05980 186.7
[M+CH3COO]- 358.07545 195.7
[M+Na-2H]- 320.03627 170.3
[M]+ 299.06105 168.0
[M]- 299.06215 168.0
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.