CID 10549143

1-(2,4-dichlorobenzyl)-4-piperidinyl 2-quinolinyl sulfide

Structural Information

Molecular Formula
C21H20Cl2N2S
SMILES
C1CN(CCC1SC2=NC3=CC=CC=C3C=C2)CC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H20Cl2N2S/c22-17-7-5-16(19(23)13-17)14-25-11-9-18(10-12-25)26-21-8-6-15-3-1-2-4-20(15)24-21/h1-8,13,18H,9-12,14H2
InChIKey
VWNBOONFKJYZEB-UHFFFAOYSA-N
Compound name
2-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]sulfanylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.07242 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07970 189.7
[M+Na]+ 425.06164 197.9
[M-H]- 401.06514 195.6
[M+NH4]+ 420.10624 200.7
[M+K]+ 441.03558 188.8
[M+H-H2O]+ 385.06968 180.0
[M+HCOO]- 447.07062 191.4
[M+CH3COO]- 461.08627 197.9
[M+Na-2H]- 423.04709 190.0
[M]+ 402.07187 191.2
[M]- 402.07297 191.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.