CID 25134252

(2s)-4-(4-fluorobenzyl)-n-(3-sulfanylpropyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C15H22FN3OS
SMILES
C1CN(C[C@H](N1)C(=O)NCCCS)CC2=CC=C(C=C2)F
InChI
InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1
InChIKey
OYTFYWWLBPDTNS-AWEZNQCLSA-N
Compound name
(2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

311.14676 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15404 171.0
[M+Na]+ 334.13598 175.0
[M-H]- 310.13948 171.0
[M+NH4]+ 329.18058 182.3
[M+K]+ 350.10992 169.1
[M+H-H2O]+ 294.14402 161.3
[M+HCOO]- 356.14496 180.9
[M+CH3COO]- 370.16061 203.8
[M+Na-2H]- 332.12143 170.0
[M]+ 311.14621 166.7
[M]- 311.14731 166.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe