CID 52770

2-(1-imidazolyl)-4'-(phenylthio)acetophenone

Structural Information

Molecular Formula
C17H14N2OS
SMILES
C1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)CN3C=CN=C3
InChI
InChI=1S/C17H14N2OS/c20-17(12-19-11-10-18-13-19)14-6-8-16(9-7-14)21-15-4-2-1-3-5-15/h1-11,13H,12H2
InChIKey
LNDAIUCQTGDFAK-UHFFFAOYSA-N
Compound name
2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

294.08267 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08995 167.1
[M+Na]+ 317.07189 175.5
[M-H]- 293.07539 174.6
[M+NH4]+ 312.11649 181.8
[M+K]+ 333.04583 169.8
[M+H-H2O]+ 277.07993 158.1
[M+HCOO]- 339.08087 184.7
[M+CH3COO]- 353.09652 178.6
[M+Na-2H]- 315.05734 168.4
[M]+ 294.08212 169.4
[M]- 294.08322 169.4
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

patents stripe