CID 20802407

Sodium 1h-pyrazole-4-sulfinate

Structural Information

Molecular Formula

C₃H₄N₂O₂S

SMILES

C1=C(C=NN1)S(=O)O

InChI

InChI=1S/C3H4N2O2S/c6-8(7)3-1-4-5-2-3/h1-2H,(H,4,5)(H,6,7)

InChIKey

ATCOZEZEEYPQAB-UHFFFAOYSA-N

Compound name

1H-pyrazole-4-sulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 131.99934 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]+	133.006616	121.9
[M+Na]+	154.988558	131.4
[M-H]-	130.992064	121.0
[M+NH4]+	150.033163	142.1
[M+K]+	170.962498	129.2
[M+H-H2O]+	114.996600	116.3
[M+HCOO]-	176.997541	138.0
[M+CH3COO]-	191.013191	161.5
[M+Na-2H]-	152.974006	125.0
[M]+	131.99879142	121.5
[M]-	131.99988858	121.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.