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]+ 297.105606 167.1
[M+Na]+ 319.087548 174.7
[M-H]- 295.091054 173.2
[M+NH4]+ 314.132153 181.0
[M+K]+ 335.061488 168.7
[M+H-H2O]+ 279.095590 158.4
[M+HCOO]- 341.096531 183.1
[M+CH3COO]- 355.112181 177.9
[M+Na-2H]- 317.072996 168.2
[M]+ 296.09778142 168.2
[M]- 296.09887858 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.