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]+ 219.185576 150.6
[M+Na]+ 241.167518 153.3
[M-H]- 217.171024 152.9
[M+NH4]+ 236.212123 164.2
[M+K]+ 257.141458 153.3
[M+H-H2O]+ 201.175560 141.9
[M+HCOO]- 263.176501 166.0
[M+CH3COO]- 277.192151 160.0
[M+Na-2H]- 239.152966 154.2
[M]+ 218.17775142 142.1
[M]- 218.17884858 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.