CID 165480018

En300-1114887

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04341 144.4
[M+Na]+ 241.02535 153.5
[M-H]- 217.02885 145.0
[M+NH4]+ 236.06995 161.8
[M+K]+ 256.99929 152.0
[M+H-H2O]+ 201.03339 138.8
[M+HCOO]- 263.03433 158.9
[M+CH3COO]- 277.04998 180.8
[M+Na-2H]- 239.01080 145.5
[M]+ 218.03558 148.0
[M]- 218.03668 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.