CID 25134251

(2s)-4-(4-fluorobenzyl)-n-(2-sulfanylethyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C14H20FN3OS
SMILES
C1CN(C[C@H](N1)C(=O)NCCS)CC2=CC=C(C=C2)F
InChI
InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1
InChIKey
CEXXKSSFAKABEN-ZDUSSCGKSA-N
Compound name
(2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

297.1311 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13838 166.9
[M+Na]+ 320.12032 171.3
[M-H]- 296.12382 167.0
[M+NH4]+ 315.16492 178.7
[M+K]+ 336.09426 165.6
[M+H-H2O]+ 280.12836 157.3
[M+HCOO]- 342.12930 177.1
[M+CH3COO]- 356.14495 200.8
[M+Na-2H]- 318.10577 166.3
[M]+ 297.13055 162.2
[M]- 297.13165 162.2
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