CID 2389227

2-[4-(piperidine-1-sulfonyl)phenyl]acetic acid

Structural Information

Molecular Formula
C13H17NO4S
SMILES
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CC(=O)O
InChI
InChI=1S/C13H17NO4S/c15-13(16)10-11-4-6-12(7-5-11)19(17,18)14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)
InChIKey
NNUIKHKGHUBPMY-UHFFFAOYSA-N
Compound name
2-(4-piperidin-1-ylsulfonylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

283.08783 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 162.1
[M+Na]+ 306.07705 167.1
[M-H]- 282.08055 165.3
[M+NH4]+ 301.12165 175.6
[M+K]+ 322.05099 163.5
[M+H-H2O]+ 266.08509 154.9
[M+HCOO]- 328.08603 173.4
[M+CH3COO]- 342.10168 192.2
[M+Na-2H]- 304.06250 163.8
[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

No literature data available for this compound.

Patent stripe

patents stripe