CID 27559

6-methyl-1,2,3,4,5,6-hexahydroazepino(4,5-b)indole hydrochloride

Structural Information

Molecular Formula
C13H16N2
SMILES
CN1C2=C(CCNCC2)C3=CC=CC=C31
InChI
InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3
InChIKey
ZBXDOQWPGBISAR-UHFFFAOYSA-N
Compound name
6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

78
Patents

200.13135 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.138626 143.0
[M+Na]+ 223.120568 151.1
[M-H]- 199.124074 146.1
[M+NH4]+ 218.165173 162.0
[M+K]+ 239.094508 149.1
[M+H-H2O]+ 183.128610 136.5
[M+HCOO]- 245.129551 160.9
[M+CH3COO]- 259.145201 155.0
[M+Na-2H]- 221.106016 149.2
[M]+ 200.13080142 138.4
[M]- 200.13189858 138.4
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