CID 24704353

1170033-71-2

Structural Information

Molecular Formula
C8H9NO4S
SMILES
C1=CC=NC(=C1)CS(=O)(=O)CC(=O)O
InChI
InChI=1S/C8H9NO4S/c10-8(11)6-14(12,13)5-7-3-1-2-4-9-7/h1-4H,5-6H2,(H,10,11)
InChIKey
LCLKFXADLQFVLQ-UHFFFAOYSA-N
Compound name
2-(pyridin-2-ylmethylsulfonyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.02522 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.032496 142.8
[M+Na]+ 238.014438 150.8
[M-H]- 214.017944 144.0
[M+NH4]+ 233.059043 159.5
[M+K]+ 253.988378 148.1
[M+H-H2O]+ 198.022480 136.7
[M+HCOO]- 260.023421 158.5
[M+CH3COO]- 274.039071 179.0
[M+Na-2H]- 235.999886 147.5
[M]+ 215.02467142 145.5
[M]- 215.02576858 145.5
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.