CID 5495883

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

Structural Information

Molecular Formula
C21H25ClN4OS
SMILES
C[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC=C(C=C2)Cl)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C21H25ClN4OS/c1-15(23-21(28)25-18-5-3-2-4-6-18)20(27)24-19-11-12-26(14-19)13-16-7-9-17(22)10-8-16/h2-10,15,19H,11-14H2,1H3,(H,24,27)(H2,23,25,28)/t15-,19+/m0/s1
InChIKey
YGHOQNQYAGBADV-HNAYVOBHSA-N
Compound name
(2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(phenylcarbamothioylamino)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.14377 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15105 199.0
[M+Na]+ 439.13299 201.8
[M-H]- 415.13649 206.5
[M+NH4]+ 434.17759 209.8
[M+K]+ 455.10693 194.9
[M+H-H2O]+ 399.14103 190.3
[M+HCOO]- 461.14197 210.2
[M+CH3COO]- 475.15762 227.4
[M+Na-2H]- 437.11844 196.1
[M]+ 416.14322 198.1
[M]- 416.14432 198.1
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.