CID 2763899

338422-49-4

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂O₂S

SMILES

CN1C(=CN=C1SCC(=O)C2=CC=C(C=C2)Cl)CO

InChI

InChI=1S/C13H13ClN2O2S/c1-16-11(7-17)6-15-13(16)19-8-12(18)9-2-4-10(14)5-3-9/h2-6,17H,7-8H2,1H3

InChIKey

LEOJWIQSSCPWPS-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 296.03864 Da
Monoisotopic Mass: 2.0
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]+	297.045916	163.8
[M+Na]+	319.027858	174.0
[M-H]-	295.031364	167.5
[M+NH4]+	314.072463	179.5
[M+K]+	335.001798	168.0
[M+H-H2O]+	279.035900	157.2
[M+HCOO]-	341.036841	175.2
[M+CH3COO]-	355.052491	196.6
[M+Na-2H]-	317.013306	162.7
[M]+	296.03809142	169.4
[M]-	296.03918858	169.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.