CID 3073135

N-(2-(1-(phenylmethyl)-4-piperidinyl)ethyl)-n'-2-pyridinylthiourea

Structural Information

Molecular Formula
C20H26N4S
SMILES
C1CN(CCC1CCNC(=S)NC2=CC=CC=N2)CC3=CC=CC=C3
InChI
InChI=1S/C20H26N4S/c25-20(23-19-8-4-5-12-21-19)22-13-9-17-10-14-24(15-11-17)16-18-6-2-1-3-7-18/h1-8,12,17H,9-11,13-16H2,(H2,21,22,23,25)
InChIKey
YHTARKSWJCMIGT-UHFFFAOYSA-N
Compound name
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

354.1878 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19508 182.3
[M+Na]+ 377.17702 184.4
[M-H]- 353.18052 187.3
[M+NH4]+ 372.22162 191.5
[M+K]+ 393.15096 177.4
[M+H-H2O]+ 337.18506 171.4
[M+HCOO]- 399.18600 195.4
[M+CH3COO]- 413.20165 189.5
[M+Na-2H]- 375.16247 184.1
[M]+ 354.18725 177.4
[M]- 354.18835 177.4
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