CID 3006344

(2s)-n-[[1-[(3,4-dichlorophenyl)methyl]-4-piperidyl]methyl]-2-[(4-fluorophenyl)carbamothioylamino]propanamide

Structural Information

Molecular Formula
C23H27Cl2FN4OS
SMILES
C[C@@H](C(=O)NCC1CCN(CC1)CC2=CC(=C(C=C2)Cl)Cl)NC(=S)NC3=CC=C(C=C3)F
InChI
InChI=1S/C23H27Cl2FN4OS/c1-15(28-23(32)29-19-5-3-18(26)4-6-19)22(31)27-13-16-8-10-30(11-9-16)14-17-2-7-20(24)21(25)12-17/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,27,31)(H2,28,29,32)/t15-/m0/s1
InChIKey
UHIRWTNBKZUWIH-HNNXBMFYSA-N
Compound name
(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(4-fluorophenyl)carbamothioylamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.12668 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.13396 211.8
[M+Na]+ 519.11590 214.6
[M-H]- 495.11940 216.5
[M+NH4]+ 514.16050 218.3
[M+K]+ 535.08984 206.2
[M+H-H2O]+ 479.12394 202.5
[M+HCOO]- 541.12488 214.1
[M+CH3COO]- 555.14053 242.5
[M+Na-2H]- 517.10135 207.4
[M]+ 496.12613 210.8
[M]- 496.12723 210.8
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.