CID 16777925

926260-88-0

Structural Information

Molecular Formula

C₉H₁₂N₂O₄S

SMILES

CC1=C(C=NN1C2CCS(=O)(=O)C2)C(=O)O

InChI

InChI=1S/C9H12N2O4S/c1-6-8(9(12)13)4-10-11(6)7-2-3-16(14,15)5-7/h4,7H,2-3,5H2,1H3,(H,12,13)

InChIKey

OCGJKNADWBHHPN-UHFFFAOYSA-N

Compound name

1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.05177 Da
Monoisotopic Mass: -0.4
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]+	245.059046	149.6
[M+Na]+	267.040988	159.8
[M-H]-	243.044494	153.8
[M+NH4]+	262.085593	170.0
[M+K]+	283.014928	157.6
[M+H-H2O]+	227.049030	144.8
[M+HCOO]-	289.049971	165.7
[M+CH3COO]-	303.065621	184.4
[M+Na-2H]-	265.026436	148.5
[M]+	244.05122142	152.1
[M]-	244.05231858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.