CID 3080021

Brn 4526317

Structural Information

Molecular Formula
C22H25N3
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)CCC3=CC=NC4=CC=CC=C34
InChI
InChI=1S/C22H25N3/c1-18-5-4-6-20(17-18)25-15-13-24(14-16-25)12-10-19-9-11-23-22-8-3-2-7-21(19)22/h2-9,11,17H,10,12-16H2,1H3
InChIKey
GQSXKWUTTMQELA-UHFFFAOYSA-N
Compound name
4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.20483 Da
Monoisotopic Mass

4.4
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.