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 149.3
[M+Na]+ 255.04099 158.3
[M-H]- 231.04449 149.6
[M+NH4]+ 250.08559 166.2
[M+K]+ 271.01493 156.0
[M+H-H2O]+ 215.04903 143.3
[M+HCOO]- 277.04997 164.5
[M+CH3COO]- 291.06562 182.9
[M+Na-2H]- 253.02644 150.9
[M]+ 232.05122 153.7
[M]- 232.05232 153.7
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.