CID 5495882

(2s)-n-[(3r)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(phenylcarbamothioylamino)propanamide

Structural Information

Molecular Formula
C21H24Cl2N4OS
SMILES
C[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)Cl)Cl)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C21H24Cl2N4OS/c1-14(24-21(29)26-16-5-3-2-4-6-16)20(28)25-17-9-10-27(13-17)12-15-7-8-18(22)19(23)11-15/h2-8,11,14,17H,9-10,12-13H2,1H3,(H,25,28)(H2,24,26,29)/t14-,17+/m0/s1
InChIKey
ZFDFKAQELYJVAR-WMLDXEAASA-N
Compound name
(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(phenylcarbamothioylamino)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.1048 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.11208 205.8
[M+Na]+ 473.09402 209.7
[M-H]- 449.09752 212.9
[M+NH4]+ 468.13862 216.0
[M+K]+ 489.06796 202.0
[M+H-H2O]+ 433.10206 198.0
[M+HCOO]- 495.10300 212.0
[M+CH3COO]- 509.11865 232.3
[M+Na-2H]- 471.07947 201.5
[M]+ 450.10425 206.7
[M]- 450.10535 206.7
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.