CID 57744902

Sodium 1-methyl-1h-pyrazole-4-sulfinate

Structural Information

Molecular Formula

C₄H₆N₂O₂S

SMILES

CN1C=C(C=N1)S(=O)O

InChI

InChI=1S/C4H6N2O2S/c1-6-3-4(2-5-6)9(7)8/h2-3H,1H3,(H,7,8)

InChIKey

RFISORAXUJCRFW-UHFFFAOYSA-N

Compound name

1-methylpyrazole-4-sulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 146.015 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]+	147.02228	125.4
[M+Na]+	169.00422	135.7
[M-H]-	145.00772	126.1
[M+NH4]+	164.04882	146.1
[M+K]+	184.97816	134.2
[M+H-H2O]+	129.01226	119.7
[M+HCOO]-	191.01320	142.7
[M+CH3COO]-	205.02885	168.2
[M+Na-2H]-	166.98967	127.8
[M]+	146.01445	127.6
[M]-	146.01555	127.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe