CID 4985163

731802-61-2

Structural Information

Molecular Formula
C14H17NO6S
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)N2CCC(CC2)C(=O)O
InChI
InChI=1S/C14H17NO6S/c1-21-14(18)11-4-2-3-5-12(11)22(19,20)15-8-6-10(7-9-15)13(16)17/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKey
CFWJREFIAWGSEU-UHFFFAOYSA-N
Compound name
1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

327.07767 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08495 170.2
[M+Na]+ 350.06689 175.1
[M-H]- 326.07039 173.5
[M+NH4]+ 345.11149 181.8
[M+K]+ 366.04083 172.7
[M+H-H2O]+ 310.07493 162.9
[M+HCOO]- 372.07587 180.7
[M+CH3COO]- 386.09152 200.4
[M+Na-2H]- 348.05234 170.5
[M]+ 327.07712 170.8
[M]- 327.07822 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.