CID 45602140

1174882-19-9

Structural Information

Molecular Formula
C8H12N2O4S
SMILES
CCN1C=C(C=N1)CS(=O)(=O)CC(=O)O
InChI
InChI=1S/C8H12N2O4S/c1-2-10-4-7(3-9-10)5-15(13,14)6-8(11)12/h3-4H,2,5-6H2,1H3,(H,11,12)
InChIKey
ZJAPANALDZJCMJ-UHFFFAOYSA-N
Compound name
2-[(1-ethylpyrazol-4-yl)methylsulfonyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.05177 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.05905 151.5
[M+Na]+ 255.04099 159.7
[M+NH4]+ 250.08559 156.2
[M+K]+ 271.01493 156.9
[M-H]- 231.04449 148.3
[M+Na-2H]- 253.02644 153.0
[M]+ 232.05122 151.7
[M]- 232.05232 151.7
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.