CID 737839

1-(4-chlorobenzenesulfonyl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H14ClNO4S
SMILES
C1CN(CCC1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H14ClNO4S/c13-10-1-3-11(4-2-10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16)
InChIKey
WQUWIRWFTDFGFT-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

27
Patents

303.0332 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.04048 162.2
[M+Na]+ 326.02242 169.1
[M-H]- 302.02592 166.0
[M+NH4]+ 321.06702 176.2
[M+K]+ 341.99636 164.3
[M+H-H2O]+ 286.03046 156.3
[M+HCOO]- 348.03140 169.4
[M+CH3COO]- 362.04705 194.2
[M+Na-2H]- 324.00787 163.5
[M]+ 303.03265 162.6
[M]- 303.03375 162.6
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