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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	339.137316	178.2
[M+Na]+	361.119258	182.2
[M-H]-	337.122764	183.0
[M+NH4]+	356.163863	189.8
[M+K]+	377.093198	178.3
[M+H-H2O]+	321.127300	170.3
[M+HCOO]-	383.128241	186.8
[M+CH3COO]-	397.143891	201.8
[M+Na-2H]-	359.104706	176.0
[M]+	338.12949142	174.2
[M]-	338.13058858	174.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.