CID 2456574

796079-89-5

Structural Information

Molecular Formula

C₁₆H₂₁NO₄S

SMILES

C1CCC2=C(C1)C=CC(=C2)S(=O)(=O)N3CCC(CC3)C(=O)O

InChI

InChI=1S/C16H21NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h5-6,11,13H,1-4,7-10H2,(H,18,19)

InChIKey

ITCFXJKCRFRSOG-UHFFFAOYSA-N

Compound name

1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 323.11914 Da
Monoisotopic Mass: 2.5
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]+	324.126416	171.7
[M+Na]+	346.108358	175.5
[M-H]-	322.111864	174.8
[M+NH4]+	341.152963	184.5
[M+K]+	362.082298	171.4
[M+H-H2O]+	306.116400	164.4
[M+HCOO]-	368.117341	178.9
[M+CH3COO]-	382.132991	201.1
[M+Na-2H]-	344.093806	173.2
[M]+	323.11859142	167.6
[M]-	323.11968858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.