CID 5399812

303106-37-8

Structural Information

Molecular Formula

C₁₃H₁₆N₄OS

SMILES

CC(C)C1=CC(=NN1)C(=O)N/N=C(\C)/C2=CC=CS2

InChI

InChI=1S/C13H16N4OS/c1-8(2)10-7-11(16-15-10)13(18)17-14-9(3)12-5-4-6-19-12/h4-8H,1-3H3,(H,15,16)(H,17,18)/b14-9+

InChIKey

BWBUORCJHAHWOT-NTEUORMPSA-N

Compound name

5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 276.1045 Da
Monoisotopic Mass: 2.9
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]+	277.111776	164.8
[M+Na]+	299.093718	172.1
[M-H]-	275.097224	170.3
[M+NH4]+	294.138323	181.8
[M+K]+	315.067658	168.9
[M+H-H2O]+	259.101760	156.7
[M+HCOO]-	321.102701	184.5
[M+CH3COO]-	335.118351	200.5
[M+Na-2H]-	297.079166	163.4
[M]+	276.10395142	167.2
[M]-	276.10504858	167.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.