CID 125397030

N-[3-(3-chloro-10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)propyl]-n,n',n'-trimethylpropane-1,3-diamine dihydrochloride

Structural Information

Molecular Formula
C23H32ClN3
SMILES
CN(C)CCCN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C23H32ClN3/c1-25(2)14-6-15-26(3)16-7-17-27-22-9-5-4-8-19(22)10-11-20-12-13-21(24)18-23(20)27/h4-5,8-9,12-13,18H,6-7,10-11,14-17H2,1-3H3
InChIKey
VLQBOWXVULPFSF-UHFFFAOYSA-N
Compound name
N'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,N,N'-trimethylpropane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.2285 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.23578 194.8
[M+Na]+ 408.21772 200.0
[M-H]- 384.22122 201.0
[M+NH4]+ 403.26232 208.5
[M+K]+ 424.19166 199.1
[M+H-H2O]+ 368.22576 186.2
[M+HCOO]- 430.22670 209.9
[M+CH3COO]- 444.24235 233.2
[M+Na-2H]- 406.20317 197.4
[M]+ 385.22795 197.4
[M]- 385.22905 197.4
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.