CID 3063656

1-(phenylthio)cyclopentanecarboxylic acid 2-(diethylamino)ethyl ester hydrochloride

Structural Information

Molecular Formula
C18H27NO2S
SMILES
CCN(CC)CCOC(=O)C1(CCCC1)SC2=CC=CC=C2
InChI
InChI=1S/C18H27NO2S/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)22-16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3
InChIKey
VGGGUFHGOCSIIX-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 1-phenylsulfanylcyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.17624 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18352 178.3
[M+Na]+ 344.16546 186.7
[M+NH4]+ 339.21006 187.7
[M+K]+ 360.13940 177.7
[M-H]- 320.16896 182.0
[M+Na-2H]- 342.15091 185.0
[M]+ 321.17569 181.0
[M]- 321.17679 181.0
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.