CID 23771

6-benzyl-1,2,3,4,5,6-hexahydro-azepino(4,5-b)indole hydrochloride

Structural Information

Molecular Formula
C19H20N2
SMILES
C1CNCCC2=C1C3=CC=CC=C3N2CC4=CC=CC=C4
InChI
InChI=1S/C19H20N2/c1-2-6-15(7-3-1)14-21-18-9-5-4-8-16(18)17-10-12-20-13-11-19(17)21/h1-9,20H,10-14H2
InChIKey
SWNZRZXKVKUFDX-UHFFFAOYSA-N
Compound name
6-benzyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

276.16266 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.16994 166.0
[M+Na]+ 299.15188 173.0
[M-H]- 275.15538 171.6
[M+NH4]+ 294.19648 181.5
[M+K]+ 315.12582 169.0
[M+H-H2O]+ 259.15992 158.1
[M+HCOO]- 321.16086 183.1
[M+CH3COO]- 335.17651 176.2
[M+Na-2H]- 297.13733 170.8
[M]+ 276.16211 160.8
[M]- 276.16321 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

patents stripe