CID 210123

20984-73-0

Structural Information

Molecular Formula
C18H21N3OS
SMILES
CN(C1=CC=CC=C1)SC2CCN(C2)C(=O)NC3=CC=CC=C3
InChI
InChI=1S/C18H21N3OS/c1-20(16-10-6-3-7-11-16)23-17-12-13-21(14-17)18(22)19-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,19,22)
InChIKey
HVQSKHFNZBKDJW-UHFFFAOYSA-N
Compound name
3-(N-methylanilino)sulfanyl-N-phenylpyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.14053 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.147806 176.5
[M+Na]+ 350.129748 180.6
[M-H]- 326.133254 185.7
[M+NH4]+ 345.174353 191.0
[M+K]+ 366.103688 176.5
[M+H-H2O]+ 310.137790 167.2
[M+HCOO]- 372.138731 194.6
[M+CH3COO]- 386.154381 186.6
[M+Na-2H]- 348.115196 176.6
[M]+ 327.13998142 175.6
[M]- 327.14107858 175.6
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.