CID 462639

Chembl86720

Structural Information

Molecular Formula

C₁₅H₁₄N₂O₂S₂

SMILES

C1=CC(=CC=C1N2C=CN=C2)OCC3=CC=C(SS3)CO

InChI

InChI=1S/C15H14N2O2S2/c18-9-14-5-6-15(21-20-14)10-19-13-3-1-12(2-4-13)17-8-7-16-11-17/h1-8,11,18H,9-10H2

InChIKey

CHTSKNJHCMCNKG-UHFFFAOYSA-N

Compound name

[6-[(4-imidazol-1-ylphenoxy)methyl]dithiin-3-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 318.04968 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.05696	167.4
[M+Na]+	341.03890	176.5
[M-H]-	317.04240	173.5
[M+NH4]+	336.08350	181.2
[M+K]+	357.01284	170.0
[M+H-H2O]+	301.04694	160.0
[M+HCOO]-	363.04788	178.8
[M+CH3COO]-	377.06353	178.1
[M+Na-2H]-	339.02435	167.4
[M]+	318.04913	170.0
[M]-	318.05023	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe