CID 115941

(2-(10',11'-dihydro-5'h-azepin-5'-yl)-1-methyl) ethyltrimethylammonium iodide

Structural Information

Molecular Formula
C20H27N2
SMILES
CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)[N+](C)(C)C
InChI
InChI=1S/C20H27N2/c1-16(22(2,3)4)15-21-19-11-7-5-9-17(19)13-14-18-10-6-8-12-20(18)21/h5-12,16H,13-15H2,1-4H3/q+1
InChIKey
HSUVREBQCSJUSU-UHFFFAOYSA-N
Compound name
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-yl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.21744 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.22472 170.7
[M+Na]+ 318.20666 175.6
[M-H]- 294.21016 176.8
[M+NH4]+ 313.25126 186.5
[M+K]+ 334.18060 170.2
[M+H-H2O]+ 278.21470 166.7
[M+HCOO]- 340.21564 187.6
[M+CH3COO]- 354.23129 206.9
[M+Na-2H]- 316.19211 179.1
[M]+ 295.21689 167.3
[M]- 295.21799 167.3
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.