CID 61384942

1307025-98-4

Structural Information

Molecular Formula

C₆H₈N₂O₂S

SMILES

CN1C=C(C=N1)SCC(=O)O

InChI

InChI=1S/C6H8N2O2S/c1-8-3-5(2-7-8)11-4-6(9)10/h2-3H,4H2,1H3,(H,9,10)

InChIKey

LIEFGRBCZMPQBY-UHFFFAOYSA-N

Compound name

2-(1-methylpyrazol-4-yl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 172.03065 Da
Monoisotopic Mass: 0.3
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]+	173.03793	133.9
[M+Na]+	195.01987	143.4
[M-H]-	171.02337	134.3
[M+NH4]+	190.06447	153.5
[M+K]+	210.99381	141.4
[M+H-H2O]+	155.02791	127.8
[M+HCOO]-	217.02885	150.5
[M+CH3COO]-	231.04450	174.1
[M+Na-2H]-	193.00532	135.3
[M]+	172.03010	136.8
[M]-	172.03120	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.