CID 7064117

4-(piperidin-1-yl)-3-(piperidine-1-sulfonyl)benzoic acid

Structural Information

Molecular Formula
C17H24N2O4S
SMILES
C1CCN(CC1)C2=C(C=C(C=C2)C(=O)O)S(=O)(=O)N3CCCCC3
InChI
InChI=1S/C17H24N2O4S/c20-17(21)14-7-8-15(18-9-3-1-4-10-18)16(13-14)24(22,23)19-11-5-2-6-12-19/h7-8,13H,1-6,9-12H2,(H,20,21)
InChIKey
FGFILSIODSULAP-UHFFFAOYSA-N
Compound name
4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1457 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.15298 180.9
[M+Na]+ 375.13492 183.3
[M-H]- 351.13842 184.6
[M+NH4]+ 370.17952 189.7
[M+K]+ 391.10886 179.0
[M+H-H2O]+ 335.14296 171.8
[M+HCOO]- 397.14390 186.8
[M+CH3COO]- 411.15955 205.6
[M+Na-2H]- 373.12037 180.1
[M]+ 352.14515 174.8
[M]- 352.14625 174.8
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

No patent data available for this compound.