CID 81501

7048-72-8

Structural Information

Molecular Formula
C13H18N2
SMILES
C1CCC(=NCC1)NCC2=CC=CC=C2
InChI
InChI=1S/C13H18N2/c1-3-7-12(8-4-1)11-15-13-9-5-2-6-10-14-13/h1,3-4,7-8H,2,5-6,9-11H2,(H,14,15)
InChIKey
DKKOGBSTGPXBRI-UHFFFAOYSA-N
Compound name
N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

15
Patents

202.147 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.15428 144.8
[M+Na]+ 225.13622 147.5
[M-H]- 201.13972 150.0
[M+NH4]+ 220.18082 160.6
[M+K]+ 241.11016 148.7
[M+H-H2O]+ 185.14426 137.1
[M+HCOO]- 247.14520 165.6
[M+CH3COO]- 261.16085 155.6
[M+Na-2H]- 223.12167 151.3
[M]+ 202.14645 137.5
[M]- 202.14755 137.5
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