CID 27553

Brn 0644303

Structural Information

Molecular Formula
C13H16N2
SMILES
CC1=CC2=C(C=C1)NC3=C2CCNCC3
InChI
InChI=1S/C13H16N2/c1-9-2-3-12-11(8-9)10-4-6-14-7-5-13(10)15-12/h2-3,8,14-15H,4-7H2,1H3
InChIKey
FVLVZXBWCQAPAT-UHFFFAOYSA-N
Compound name
9-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

200.13135 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.138626 143.6
[M+Na]+ 223.120568 151.2
[M-H]- 199.124074 145.4
[M+NH4]+ 218.165173 162.0
[M+K]+ 239.094508 148.5
[M+H-H2O]+ 183.128610 137.4
[M+HCOO]- 245.129551 160.0
[M+CH3COO]- 259.145201 154.9
[M+Na-2H]- 221.106016 149.3
[M]+ 200.13080142 137.3
[M]- 200.13189858 137.3
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