CID 13711395

1h-azepine, hexahydro-1-(2-(4-(2-pyridinyl)-1-piperazinyl)ethyl)-, ethanedioate (1:3)

Structural Information

Molecular Formula
C17H28N4
SMILES
C1CCCN(CC1)CCN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C17H28N4/c1-2-6-10-19(9-5-1)11-12-20-13-15-21(16-14-20)17-7-3-4-8-18-17/h3-4,7-8H,1-2,5-6,9-16H2
InChIKey
HIGZZSFRIDTZBF-UHFFFAOYSA-N
Compound name
1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.23138 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.23866 172.3
[M+Na]+ 311.22060 172.9
[M-H]- 287.22410 174.8
[M+NH4]+ 306.26520 180.3
[M+K]+ 327.19454 171.8
[M+H-H2O]+ 271.22864 158.6
[M+HCOO]- 333.22958 182.5
[M+CH3COO]- 347.24523 178.6
[M+Na-2H]- 309.20605 173.7
[M]+ 288.23083 160.8
[M]- 288.23193 160.8
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.