CID 170912068

2995293-44-0

Structural Information

Molecular Formula

C₇H₈N₂O₄S

SMILES

C1CN2C(=C(C=N2)C(=O)O)S(=O)(=O)C1

InChI

InChI=1S/C7H8N2O4S/c10-7(11)5-4-8-9-2-1-3-14(12,13)6(5)9/h4H,1-3H2,(H,10,11)

InChIKey

CNZVMFHLPHKTIK-UHFFFAOYSA-N

Compound name

4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.02048 Da
Monoisotopic Mass: -0.6
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]+	217.027756	140.3
[M+Na]+	239.009698	150.6
[M-H]-	215.013204	141.5
[M+NH4]+	234.054303	160.9
[M+K]+	254.983638	148.3
[M+H-H2O]+	199.017740	135.5
[M+HCOO]-	261.018681	154.5
[M+CH3COO]-	275.034331	178.7
[M+Na-2H]-	236.995146	144.0
[M]+	216.01993142	142.2
[M]-	216.02102858	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.