CID 132398516

2172255-26-2

Structural Information

Molecular Formula

C₄H₅ClN₂O₂S

SMILES

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

InChI

InChI=1S/C4H5ClN2O2S/c1-7-4(5)3(2-6-7)10(8)9/h2H,1H3,(H,8,9)

InChIKey

UBTOXVMUAYXILW-UHFFFAOYSA-N

Compound name

5-chloro-1-methylpyrazole-4-sulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 179.97603 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]+	180.98331	130.2
[M+Na]+	202.96525	141.8
[M-H]-	178.96875	131.2
[M+NH4]+	198.00985	150.5
[M+K]+	218.93919	138.6
[M+H-H2O]+	162.97329	125.4
[M+HCOO]-	224.97423	142.7
[M+CH3COO]-	238.98988	173.2
[M+Na-2H]-	200.95070	131.5
[M]+	179.97548	134.2
[M]-	179.97658	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.