CID 91048

23905-06-8

Structural Information

Molecular Formula
C24H26ClN3S
SMILES
C1CN(CCN1CCSC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=N4
InChI
InChI=1S/C24H26ClN3S/c25-22-11-9-21(10-12-22)24(20-6-2-1-3-7-20)29-19-18-27-14-16-28(17-15-27)23-8-4-5-13-26-23/h1-13,24H,14-19H2
InChIKey
IJPLCFDMFBPJOP-UHFFFAOYSA-N
Compound name
1-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]-4-pyridin-2-ylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.1536 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16088 198.4
[M+Na]+ 446.14282 202.9
[M-H]- 422.14632 204.8
[M+NH4]+ 441.18742 204.5
[M+K]+ 462.11676 193.8
[M+H-H2O]+ 406.15086 186.0
[M+HCOO]- 468.15180 203.3
[M+CH3COO]- 482.16745 204.8
[M+Na-2H]- 444.12827 197.8
[M]+ 423.15305 197.1
[M]- 423.15415 197.1
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.