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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07398 137.4
[M+Na]+ 198.05592 141.8
[M-H]- 174.05942 136.0
[M+NH4]+ 193.10052 155.0
[M+K]+ 214.02986 139.0
[M+H-H2O]+ 158.06396 131.6
[M+HCOO]- 220.06490 148.3
[M+CH3COO]- 234.08055 171.7
[M+Na-2H]- 196.04137 138.3
[M]+ 175.06615 132.9
[M]- 175.06725 132.9
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.