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]+ 216.03250 144.2
[M+Na]+ 238.01444 154.4
[M+NH4]+ 233.05904 150.2
[M+K]+ 253.98838 148.9
[M-H]- 214.01794 142.8
[M+Na-2H]- 235.99989 148.6
[M]+ 215.02467 145.4
[M]- 215.02577 145.4
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.