CID 139596754

Dtxsid301028676

Structural Information

Molecular Formula

C₁₄H₁₆ClN₃O₂

SMILES

CC1=C(C(=CC=C1)CO)N(CN2C=CC=N2)C(=O)CCl

InChI

InChI=1S/C14H16ClN3O2/c1-11-4-2-5-12(9-19)14(11)18(13(20)8-15)10-17-7-3-6-16-17/h2-7,19H,8-10H2,1H3

InChIKey

QHEFZTMTEYPSAP-UHFFFAOYSA-N

Compound name

2-chloro-N-[2-(hydroxymethyl)-6-methylphenyl]-N-(pyrazol-1-ylmethyl)acetamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 293.0931 Da
Monoisotopic Mass: 1.4
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]+	294.100376	166.2
[M+Na]+	316.082318	174.0
[M-H]-	292.085824	170.5
[M+NH4]+	311.126923	181.2
[M+K]+	332.056258	169.7
[M+H-H2O]+	276.090360	157.8
[M+HCOO]-	338.091301	183.8
[M+CH3COO]-	352.106951	202.4
[M+Na-2H]-	314.067766	168.0
[M]+	293.09255142	170.1
[M]-	293.09364858	170.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.