CID 3681498

3-[4-(piperidine-1-sulfonyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C14H19NO4S
SMILES
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)O
InChI
InChI=1S/C14H19NO4S/c16-14(17)9-6-12-4-7-13(8-5-12)20(18,19)15-10-2-1-3-11-15/h4-5,7-8H,1-3,6,9-11H2,(H,16,17)
InChIKey
GXSQIIWCZQSTIN-UHFFFAOYSA-N
Compound name
3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1035 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11078 166.4
[M+Na]+ 320.09272 171.0
[M-H]- 296.09622 169.4
[M+NH4]+ 315.13732 179.4
[M+K]+ 336.06666 167.2
[M+H-H2O]+ 280.10076 159.0
[M+HCOO]- 342.10170 177.4
[M+CH3COO]- 356.11735 195.2
[M+Na-2H]- 318.07817 167.7
[M]+ 297.10295 165.1
[M]- 297.10405 165.1
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.