CID 2769960

1-(4-methylbenzenesulfonyl)piperidine-3-carboxylic acid

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)O
InChI
InChI=1S/C13H17NO4S/c1-10-4-6-12(7-5-10)19(17,18)14-8-2-3-11(9-14)13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)
InChIKey
IZPMTGWZPCZFNW-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

283.08783 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 161.7
[M+Na]+ 306.07705 167.5
[M-H]- 282.08055 165.2
[M+NH4]+ 301.12165 175.5
[M+K]+ 322.05099 164.0
[M+H-H2O]+ 266.08509 154.7
[M+HCOO]- 328.08603 173.0
[M+CH3COO]- 342.10168 193.4
[M+Na-2H]- 304.06250 162.8
[M]+ 283.08728 160.4
[M]- 283.08838 160.4
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