CID 3047138

62951-83-1

Structural Information

Molecular Formula

C₁₆H₂₂N₄O₂S

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(CCSC)N

InChI

InChI=1S/C16H22N4O2S/c1-11-14(18-15(21)13(17)9-10-23-3)16(22)20(19(11)2)12-7-5-4-6-8-12/h4-8,13H,9-10,17H2,1-3H3,(H,18,21)

InChIKey

IWEXFJKPHLXPKL-UHFFFAOYSA-N

Compound name

2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 334.14636 Da
Monoisotopic Mass: 0.1
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]+	335.153636	179.3
[M+Na]+	357.135578	186.9
[M-H]-	333.139084	183.7
[M+NH4]+	352.180183	192.4
[M+K]+	373.109518	182.0
[M+H-H2O]+	317.143620	170.8
[M+HCOO]-	379.144561	196.1
[M+CH3COO]-	393.160211	214.6
[M+Na-2H]-	355.121026	176.2
[M]+	334.14581142	182.5
[M]-	334.14690858	182.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.