CID 106434

68039-20-3

Structural Information

Molecular Formula
C8H11NO3S
SMILES
C1=CC(=CN=C1)CCCS(=O)(=O)O
InChI
InChI=1S/C8H11NO3S/c10-13(11,12)6-2-4-8-3-1-5-9-7-8/h1,3,5,7H,2,4,6H2,(H,10,11,12)
InChIKey
PKQLAPRKSKTBJW-UHFFFAOYSA-N
Compound name
3-pyridin-3-ylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

201.04596 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.053236 140.7
[M+Na]+ 224.035178 149.1
[M-H]- 200.038684 141.9
[M+NH4]+ 219.079783 158.3
[M+K]+ 240.009118 145.9
[M+H-H2O]+ 184.043220 134.7
[M+HCOO]- 246.044161 157.1
[M+CH3COO]- 260.059811 176.9
[M+Na-2H]- 222.020626 146.3
[M]+ 201.04541142 143.4
[M]- 201.04650858 143.4
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.