CID 125397030

2305824-51-3

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]+ 386.235776 194.8
[M+Na]+ 408.217718 200.0
[M-H]- 384.221224 201.0
[M+NH4]+ 403.262323 208.5
[M+K]+ 424.191658 199.1
[M+H-H2O]+ 368.225760 186.2
[M+HCOO]- 430.226701 209.9
[M+CH3COO]- 444.242351 233.2
[M+Na-2H]- 406.203166 197.4
[M]+ 385.22795142 197.4
[M]- 385.22904858 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.