CID 3057022

2-(1-imidazolyl)-4'-(phenylthio)propiophenone monohydrochloride

Structural Information

Molecular Formula
C18H16N2OS
SMILES
CC(C(=O)C1=CC=C(C=C1)SC2=CC=CC=C2)N3C=CN=C3
InChI
InChI=1S/C18H16N2OS/c1-14(20-12-11-19-13-20)18(21)15-7-9-17(10-8-15)22-16-5-3-2-4-6-16/h2-14H,1H3
InChIKey
VPXATDUSFPKMKP-UHFFFAOYSA-N
Compound name
2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.09833 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10561 170.0
[M+Na]+ 331.08755 184.4
[M+NH4]+ 326.13215 178.5
[M+K]+ 347.06149 176.4
[M-H]- 307.09105 175.4
[M+Na-2H]- 329.07300 180.0
[M]+ 308.09778 174.2
[M]- 308.09888 174.2
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.