CID 13711398

103840-67-1

Structural Information

Molecular Formula
C18H30N4
SMILES
C1CCCN(CC1)CCCN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C18H30N4/c1-2-6-11-20(10-5-1)12-7-13-21-14-16-22(17-15-21)18-8-3-4-9-19-18/h3-4,8-9H,1-2,5-7,10-17H2
InChIKey
APQALFBHADRHOJ-UHFFFAOYSA-N
Compound name
1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.24704 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.254316 176.3
[M+Na]+ 325.236258 176.5
[M-H]- 301.239764 178.6
[M+NH4]+ 320.280863 183.8
[M+K]+ 341.210198 175.2
[M+H-H2O]+ 285.244300 162.4
[M+HCOO]- 347.245241 186.2
[M+CH3COO]- 361.260891 182.2
[M+Na-2H]- 323.221706 177.2
[M]+ 302.24649142 165.1
[M]- 302.24758858 165.1
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.