CID 2772275

3-(5-amino-3-methyl-1h-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide

Structural Information

Molecular Formula

C₈H₁₃N₃O₂S

SMILES

CC1=NN(C(=C1)N)C2CCS(=O)(=O)C2

InChI

InChI=1S/C8H13N3O2S/c1-6-4-8(9)11(10-6)7-2-3-14(12,13)5-7/h4,7H,2-3,5,9H2,1H3

InChIKey

JAHOJHPUWJXETC-UHFFFAOYSA-N

Compound name

2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 215.07285 Da
Monoisotopic Mass: -0.2
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]+	216.08013	142.9
[M+Na]+	238.06207	153.6
[M-H]-	214.06557	148.0
[M+NH4]+	233.10667	165.0
[M+K]+	254.03601	151.0
[M+H-H2O]+	198.07011	137.4
[M+HCOO]-	260.07105	161.6
[M+CH3COO]-	274.08670	183.9
[M+Na-2H]-	236.04752	143.0
[M]+	215.07230	143.6
[M]-	215.07340	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe