CID 5247110

2-(piperidin-4-ylsulfanyl)acetic acid hydrochloride

Structural Information

Molecular Formula

C₇H₁₃NO₂S

SMILES

C1CNCCC1SCC(=O)O

InChI

InChI=1S/C7H13NO2S/c9-7(10)5-11-6-1-3-8-4-2-6/h6,8H,1-5H2,(H,9,10)

InChIKey

JKNLQQADSLULLS-UHFFFAOYSA-N

Compound name

2-piperidin-4-ylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 175.0667 Da
Monoisotopic Mass: -1.7
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]+	176.073976	137.4
[M+Na]+	198.055918	141.8
[M-H]-	174.059424	136.0
[M+NH4]+	193.100523	155.0
[M+K]+	214.029858	139.0
[M+H-H2O]+	158.063960	131.6
[M+HCOO]-	220.064901	148.3
[M+CH3COO]-	234.080551	171.7
[M+Na-2H]-	196.041366	138.3
[M]+	175.06615142	132.9
[M]-	175.06724858	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.