CID 165480018

2-(4-methanesulfonyl-1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula

C₇H₁₀N₂O₄S

SMILES

CC(C(=O)O)N1C=C(C=N1)S(=O)(=O)C

InChI

InChI=1S/C7H10N2O4S/c1-5(7(10)11)9-4-6(3-8-9)14(2,12)13/h3-5H,1-2H3,(H,10,11)

InChIKey

YBPOEDBBJLNXJT-UHFFFAOYSA-N

Compound name

2-(4-methylsulfonylpyrazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.03613 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]+	219.043406	144.4
[M+Na]+	241.025348	153.5
[M-H]-	217.028854	145.0
[M+NH4]+	236.069953	161.8
[M+K]+	256.999288	152.0
[M+H-H2O]+	201.033390	138.8
[M+HCOO]-	263.034331	158.9
[M+CH3COO]-	277.049981	180.8
[M+Na-2H]-	239.010796	145.5
[M]+	218.03558142	148.0
[M]-	218.03667858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.