CID 737845

385398-15-2

Structural Information

Molecular Formula
C13H17NO5S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)O
InChI
InChI=1S/C13H17NO5S/c1-19-11-2-4-12(5-3-11)20(17,18)14-8-6-10(7-9-14)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKey
XCSWWTGQHOOLAE-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

23
Patents

299.08273 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.090006 164.6
[M+Na]+ 322.071948 170.2
[M-H]- 298.075454 168.1
[M+NH4]+ 317.116553 177.6
[M+K]+ 338.045888 167.3
[M+H-H2O]+ 282.079990 157.4
[M+HCOO]- 344.080931 176.1
[M+CH3COO]- 358.096581 195.7
[M+Na-2H]- 320.057396 166.0
[M]+ 299.08218142 164.8
[M]- 299.08327858 164.8
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

patents stripe