CID 3062947

Pyrrolidine, 1-(3-phenyl-3-(phenylthio)propyl)-, oxalate

Structural Information

Molecular Formula
C19H23NS
SMILES
C1CCN(C1)CCC(C2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C19H23NS/c1-3-9-17(10-4-1)19(13-16-20-14-7-8-15-20)21-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2
InChIKey
JITCCRVUWMMUMB-UHFFFAOYSA-N
Compound name
1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.15512 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.16240 171.2
[M+Na]+ 320.14434 175.5
[M-H]- 296.14784 178.4
[M+NH4]+ 315.18894 186.7
[M+K]+ 336.11828 170.1
[M+H-H2O]+ 280.15238 162.4
[M+HCOO]- 342.15332 186.2
[M+CH3COO]- 356.16897 181.2
[M+Na-2H]- 318.12979 170.2
[M]+ 297.15457 169.7
[M]- 297.15567 169.7
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.