CID 16227839

956571-71-4

Structural Information

Molecular Formula

C₁₁H₁₉N₃O₂S

SMILES

CC(C)(C)C1=NN(C(=C1)N)C2CCS(=O)(=O)C2

InChI

InChI=1S/C11H19N3O2S/c1-11(2,3)9-6-10(12)14(13-9)8-4-5-17(15,16)7-8/h6,8H,4-5,7,12H2,1-3H3

InChIKey

WQFAYWXQQKDDJF-UHFFFAOYSA-N

Compound name

3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.1198 Da
Monoisotopic Mass: 1.1
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]+	258.127076	157.4
[M+Na]+	280.109018	167.1
[M-H]-	256.112524	162.3
[M+NH4]+	275.153623	177.9
[M+K]+	296.082958	164.4
[M+H-H2O]+	240.117060	152.3
[M+HCOO]-	302.118001	173.6
[M+CH3COO]-	316.133651	192.5
[M+Na-2H]-	278.094466	157.2
[M]+	257.11925142	158.6
[M]-	257.12034858	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.