CID 20118808

1-(3-phenylpropyl)-1,4-diazepane

Structural Information

Molecular Formula
C14H22N2
SMILES
C1CNCCN(C1)CCCC2=CC=CC=C2
InChI
InChI=1S/C14H22N2/c1-2-6-14(7-3-1)8-4-11-16-12-5-9-15-10-13-16/h1-3,6-7,15H,4-5,8-13H2
InChIKey
QUITYRPYRQXLRN-UHFFFAOYSA-N
Compound name
1-(3-phenylpropyl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

218.1783 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.18558 150.6
[M+Na]+ 241.16752 152.3
[M-H]- 217.17102 152.5
[M+NH4]+ 236.21212 163.9
[M+K]+ 257.14146 152.2
[M+H-H2O]+ 201.17556 141.7
[M+HCOO]- 263.17650 166.0
[M+CH3COO]- 277.19215 159.6
[M+Na-2H]- 239.15297 154.8
[M]+ 218.17775 141.7
[M]- 218.17885 141.7
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

patents stripe