CID 4307629

4-cmtb

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂OS

SMILES

CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NC=CS2

InChI

InChI=1S/C14H15ClN2OS/c1-9(2)12(10-3-5-11(15)6-4-10)13(18)17-14-16-7-8-19-14/h3-9,12H,1-2H3,(H,16,17,18)

InChIKey

AZYDQCGCBQYFSE-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-methyl-N-(1,3-thiazol-2-yl)butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 14
Patents: 294.05936 Da
Monoisotopic Mass: 4.1
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]+	295.06664	166.5
[M+Na]+	317.04858	173.7
[M-H]-	293.05208	172.3
[M+NH4]+	312.09318	183.4
[M+K]+	333.02252	168.8
[M+H-H2O]+	277.05662	159.8
[M+HCOO]-	339.05756	179.1
[M+CH3COO]-	353.07321	201.0
[M+Na-2H]-	315.03403	165.1
[M]+	294.05881	169.9
[M]-	294.05991	169.9

Literature stripe

literature stripe

Patent stripe

patents stripe