CID 3821901

3-(3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)-1lambda6-thiolane-1,1-dione

Structural Information

Molecular Formula

C₈H₁₂N₂O₃S

SMILES

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

InChI

InChI=1S/C8H12N2O3S/c1-6-4-8(11)10(9-6)7-2-3-14(12,13)5-7/h7H,2-5H2,1H3

InChIKey

RXNSNOWZALAJQI-UHFFFAOYSA-N

Compound name

2-(1,1-dioxothiolan-3-yl)-5-methyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 216.05687 Da
Monoisotopic Mass: -0.7
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]+	217.064146	143.3
[M+Na]+	239.046088	154.0
[M-H]-	215.049594	148.5
[M+NH4]+	234.090693	165.6
[M+K]+	255.020028	152.0
[M+H-H2O]+	199.054130	138.3
[M+HCOO]-	261.055071	160.5
[M+CH3COO]-	275.070721	181.3
[M+Na-2H]-	237.031536	142.8
[M]+	216.05632142	145.0
[M]-	216.05741858	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe