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

literature stripe

Patent stripe

patents stripe