CID 61550412

1-benzyl-5-ethyl-1,4-diazepane

Structural Information

Molecular Formula
C14H22N2
SMILES
CCC1CCN(CCN1)CC2=CC=CC=C2
InChI
InChI=1S/C14H22N2/c1-2-14-8-10-16(11-9-15-14)12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3
InChIKey
MGUBGNWZQLCQMU-UHFFFAOYSA-N
Compound name
1-benzyl-5-ethyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.1783 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.18558 150.6
[M+Na]+ 241.16752 153.3
[M-H]- 217.17102 152.9
[M+NH4]+ 236.21212 164.2
[M+K]+ 257.14146 153.3
[M+H-H2O]+ 201.17556 141.9
[M+HCOO]- 263.17650 166.0
[M+CH3COO]- 277.19215 160.0
[M+Na-2H]- 239.15297 154.2
[M]+ 218.17775 142.1
[M]- 218.17885 142.1
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

No patent data available for this compound.