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 171.6
[M+Na]+ 331.08755 179.1
[M-H]- 307.09105 179.0
[M+NH4]+ 326.13215 185.5
[M+K]+ 347.06149 173.7
[M+H-H2O]+ 291.09559 162.5
[M+HCOO]- 353.09653 187.8
[M+CH3COO]- 367.11218 182.5
[M+Na-2H]- 329.07300 171.4
[M]+ 308.09778 173.6
[M]- 308.09888 173.6
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.