CID 827143

Pyrrolidine, 1-((2-(phenylthio)phenyl)methyl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C17H19NS
SMILES
C1CCN(C1)CC2=CC=CC=C2SC3=CC=CC=C3
InChI
InChI=1S/C17H19NS/c1-2-9-16(10-3-1)19-17-11-5-4-8-15(17)14-18-12-6-7-13-18/h1-5,8-11H,6-7,12-14H2
InChIKey
YPHHLMXERAEIAI-UHFFFAOYSA-N
Compound name
1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.1238 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13108 162.0
[M+Na]+ 292.11302 168.6
[M-H]- 268.11652 170.0
[M+NH4]+ 287.15762 179.2
[M+K]+ 308.08696 163.1
[M+H-H2O]+ 252.12106 153.8
[M+HCOO]- 314.12200 178.8
[M+CH3COO]- 328.13765 173.5
[M+Na-2H]- 290.09847 162.4
[M]+ 269.12325 160.9
[M]- 269.12435 160.9
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

patents stripe