CID 3072951

145232-73-1

Structural Information

Molecular Formula
C23H27N3O3S
SMILES
C1CN(CCC1CCNC(=S)NC(=O)C2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4
InChI
InChI=1S/C23H27N3O3S/c27-22(19-6-7-20-21(14-19)29-16-28-20)25-23(30)24-11-8-17-9-12-26(13-10-17)15-18-4-2-1-3-5-18/h1-7,14,17H,8-13,15-16H2,(H2,24,25,27,30)
InChIKey
OPLHGJDLBDRUTM-UHFFFAOYSA-N
Compound name
N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

425.1773 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.18458 200.9
[M+Na]+ 448.16652 202.8
[M-H]- 424.17002 209.6
[M+NH4]+ 443.21112 208.7
[M+K]+ 464.14046 199.6
[M+H-H2O]+ 408.17456 191.9
[M+HCOO]- 470.17550 211.8
[M+CH3COO]- 484.19115 207.9
[M+Na-2H]- 446.15197 200.3
[M]+ 425.17675 199.4
[M]- 425.17785 199.4
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