CID 18071808

4-[(4-hydroxypiperidin-1-yl)sulfonyl]benzoic acid

Structural Information

Molecular Formula
C12H15NO5S
SMILES
C1CN(CCC1O)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H15NO5S/c14-10-5-7-13(8-6-10)19(17,18)11-3-1-9(2-4-11)12(15)16/h1-4,10,14H,5-8H2,(H,15,16)
InChIKey
NTDJOCUDLXCASE-UHFFFAOYSA-N
Compound name
4-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

285.0671 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.074376 160.5
[M+Na]+ 308.056318 166.1
[M-H]- 284.059824 162.8
[M+NH4]+ 303.100923 173.4
[M+K]+ 324.030258 162.6
[M+H-H2O]+ 268.064360 153.9
[M+HCOO]- 330.065301 170.9
[M+CH3COO]- 344.080951 190.4
[M+Na-2H]- 306.041766 162.0
[M]+ 285.06655142 158.5
[M]- 285.06764858 158.5
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