CID 75525911

1788530-14-2

Structural Information

Molecular Formula

C₈H₁₃N₃O₂S

SMILES

CN1C=C(C=N1)C2CS(=O)(=O)CCN2

InChI

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

InChIKey

AEYACIYNEYLFGQ-UHFFFAOYSA-N

Compound name

3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 215.07285 Da
Monoisotopic Mass: -1.2
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]+	216.080126	144.1
[M+Na]+	238.062068	153.5
[M-H]-	214.065574	146.0
[M+NH4]+	233.106673	162.5
[M+K]+	254.036008	150.1
[M+H-H2O]+	198.070110	137.5
[M+HCOO]-	260.071051	157.4
[M+CH3COO]-	274.086701	156.1
[M+Na-2H]-	236.047516	145.9
[M]+	215.07230142	142.4
[M]-	215.07339858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe