CID 2565885

793727-47-6

Structural Information

Molecular Formula
C16H22N2O4S
SMILES
C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCCC3)C(=O)O
InChI
InChI=1S/C16H22N2O4S/c19-16(20)14-12-13(6-7-15(14)17-8-4-5-9-17)23(21,22)18-10-2-1-3-11-18/h6-7,12H,1-5,8-11H2,(H,19,20)
InChIKey
CVQIKJWNPWDPEZ-UHFFFAOYSA-N
Compound name
5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

338.13004 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13732 178.2
[M+Na]+ 361.11926 182.2
[M-H]- 337.12276 183.0
[M+NH4]+ 356.16386 189.8
[M+K]+ 377.09320 178.3
[M+H-H2O]+ 321.12730 170.3
[M+HCOO]- 383.12824 186.8
[M+CH3COO]- 397.14389 201.8
[M+Na-2H]- 359.10471 176.0
[M]+ 338.12949 174.2
[M]- 338.13059 174.2
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

No patent data available for this compound.