CID 85823160

4346-38-7

Structural Information

Molecular Formula
C21H25N3
SMILES
C1CN(CCN1)CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42
InChI
InChI=1S/C21H25N3/c1-3-8-20-18(6-1)10-11-19-7-2-4-9-21(19)24(20)15-5-14-23-16-12-22-13-17-23/h1-4,6-11,22H,5,12-17H2
InChIKey
KDUIIIUHZIHOHE-UHFFFAOYSA-N
Compound name
11-(3-piperazin-1-ylpropyl)benzo[b][1]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

319.20483 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.212106 179.1
[M+Na]+ 342.194048 183.4
[M-H]- 318.197554 181.7
[M+NH4]+ 337.238653 189.5
[M+K]+ 358.167988 179.3
[M+H-H2O]+ 302.202090 168.4
[M+HCOO]- 364.203031 190.6
[M+CH3COO]- 378.218681 186.4
[M+Na-2H]- 340.179496 184.0
[M]+ 319.20428142 171.4
[M]- 319.20537858 171.4
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