CID 3021749

Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-

Structural Information

Molecular Formula
C10H19NO2S
SMILES
CC(C)(C(=O)O)SCN1CCCCC1
InChI
InChI=1S/C10H19NO2S/c1-10(2,9(12)13)14-8-11-6-4-3-5-7-11/h3-8H2,1-2H3,(H,12,13)
InChIKey
NEHWDLUEJCEYRF-UHFFFAOYSA-N
Compound name
2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.11365 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.12093 150.6
[M+Na]+ 240.10287 154.5
[M-H]- 216.10637 150.3
[M+NH4]+ 235.14747 167.3
[M+K]+ 256.07681 152.4
[M+H-H2O]+ 200.11091 144.6
[M+HCOO]- 262.11185 160.6
[M+CH3COO]- 276.12750 183.6
[M+Na-2H]- 238.08832 151.3
[M]+ 217.11310 148.6
[M]- 217.11420 148.6
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.