CID 118796328

Nct-503

Structural Information

Molecular Formula
C20H23F3N4S
SMILES
CC1=CC(=NC(=C1)NC(=S)N2CCN(CC2)CC3=CC=C(C=C3)C(F)(F)F)C
InChI
InChI=1S/C20H23F3N4S/c1-14-11-15(2)24-18(12-14)25-19(28)27-9-7-26(8-10-27)13-16-3-5-17(6-4-16)20(21,22)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25,28)
InChIKey
PJNSZIQUFLWRLH-UHFFFAOYSA-N
Compound name
N-(4,6-dimethylpyridin-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

21
Patents

408.15955 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.16683 196.1
[M+Na]+ 431.14877 202.4
[M-H]- 407.15227 197.1
[M+NH4]+ 426.19337 203.0
[M+K]+ 447.12271 194.1
[M+H-H2O]+ 391.15681 182.9
[M+HCOO]- 453.15775 202.0
[M+CH3COO]- 467.17340 224.4
[M+Na-2H]- 429.13422 193.8
[M]+ 408.15900 189.9
[M]- 408.16010 189.9
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