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 147.2
[M+Na]+ 252.03010 154.8
[M-H]- 228.03360 148.2
[M+NH4]+ 247.07470 163.4
[M+K]+ 268.00404 151.9
[M+H-H2O]+ 212.03814 140.9
[M+HCOO]- 274.03908 162.6
[M+CH3COO]- 288.05473 182.0
[M+Na-2H]- 250.01555 151.4
[M]+ 229.04033 150.3
[M]- 229.04143 150.3
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.