CID 24697109

1171061-94-1

Structural Information

Molecular Formula
C9H11NO4S
SMILES
C1=CC=NC(=C1)CS(=O)(=O)CCC(=O)O
InChI
InChI=1S/C9H11NO4S/c11-9(12)4-6-15(13,14)7-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12)
InChIKey
GEQAUKYOURZBIA-UHFFFAOYSA-N
Compound name
3-(pyridin-2-ylmethylsulfonyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.04088 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04816 148.5
[M+Na]+ 252.03010 158.5
[M+NH4]+ 247.07470 154.3
[M+K]+ 268.00404 152.8
[M-H]- 228.03360 147.0
[M+Na-2H]- 250.01555 152.6
[M]+ 229.04033 149.7
[M]- 229.04143 149.7
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.