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 179.9
[M+Na]+ 344.16546 183.1
[M-H]- 320.16896 186.6
[M+NH4]+ 339.21006 198.3
[M+K]+ 360.13940 180.7
[M+H-H2O]+ 304.17350 172.6
[M+HCOO]- 366.17444 196.8
[M+CH3COO]- 380.19009 209.3
[M+Na-2H]- 342.15091 178.6
[M]+ 321.17569 183.1
[M]- 321.17679 183.1
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.