CID 3057081

Alpha-(p-phenylthiophenyl)-1-imidazoleethanol

Structural Information

Molecular Formula
C17H16N2OS
SMILES
C1=CC=C(C=C1)SC2=CC=C(C=C2)C(CN3C=CN=C3)O
InChI
InChI=1S/C17H16N2OS/c20-17(12-19-11-10-18-13-19)14-6-8-16(9-7-14)21-15-4-2-1-3-5-15/h1-11,13,17,20H,12H2
InChIKey
XYCDDPVRWZIKSX-UHFFFAOYSA-N
Compound name
2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.09833 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10561 167.1
[M+Na]+ 319.08755 174.7
[M-H]- 295.09105 173.2
[M+NH4]+ 314.13215 181.0
[M+K]+ 335.06149 168.7
[M+H-H2O]+ 279.09559 158.4
[M+HCOO]- 341.09653 183.1
[M+CH3COO]- 355.11218 177.9
[M+Na-2H]- 317.07300 168.2
[M]+ 296.09778 168.2
[M]- 296.09888 168.2
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.