CID 162163

Centhaquine

Structural Information

Molecular Formula
C22H25N3
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)CCC3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3
InChIKey
UJNWGFBJUHIJKK-UHFFFAOYSA-N
Compound name
2-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]quinoline
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22
References

72
Patents

331.20483 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.21211 184.4
[M+Na]+ 354.19405 189.7
[M-H]- 330.19755 189.2
[M+NH4]+ 349.23865 194.1
[M+K]+ 370.16799 182.0
[M+H-H2O]+ 314.20209 171.4
[M+HCOO]- 376.20303 198.3
[M+CH3COO]- 390.21868 192.3
[M+Na-2H]- 352.17950 188.0
[M]+ 331.20428 180.0
[M]- 331.20538 180.0
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