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]+ 328.14781 176.5
[M+Na]+ 350.12975 180.6
[M-H]- 326.13325 185.7
[M+NH4]+ 345.17435 191.0
[M+K]+ 366.10369 176.5
[M+H-H2O]+ 310.13779 167.2
[M+HCOO]- 372.13873 194.6
[M+CH3COO]- 386.15438 186.6
[M+Na-2H]- 348.11520 176.6
[M]+ 327.13998 175.6
[M]- 327.14108 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.