CID 24183

3-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

Structural Information

Molecular Formula
C13H16N2
SMILES
CN1CCC2=C(CC1)NC3=CC=CC=C23
InChI
InChI=1S/C13H16N2/c1-15-8-6-11-10-4-2-3-5-12(10)14-13(11)7-9-15/h2-5,14H,6-9H2,1H3
InChIKey
WBCPONKOWIDTJM-UHFFFAOYSA-N
Compound name
3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

200.13135 Da
Monoisotopic Mass

2.4
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