CID 3063784

101584-77-4

Structural Information

Molecular Formula
C17H19NO2S
SMILES
C1CCN(C1)CC(C2=CC=CC=C2)OC(=O)C3=CC=CS3
InChI
InChI=1S/C17H19NO2S/c19-17(16-9-6-12-21-16)20-15(13-18-10-4-5-11-18)14-7-2-1-3-8-14/h1-3,6-9,12,15H,4-5,10-11,13H2
InChIKey
ZWTDZPDPZQBRRV-UHFFFAOYSA-N
Compound name
(1-phenyl-2-pyrrolidin-1-ylethyl) thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.11365 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.12093 173.1
[M+Na]+ 324.10287 178.0
[M-H]- 300.10637 181.4
[M+NH4]+ 319.14747 190.2
[M+K]+ 340.07681 174.9
[M+H-H2O]+ 284.11091 165.5
[M+HCOO]- 346.11185 189.3
[M+CH3COO]- 360.12750 183.8
[M+Na-2H]- 322.08832 169.5
[M]+ 301.11310 173.6
[M]- 301.11420 173.6
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.