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

20
Patents

218.1783 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.185576 150.6
[M+Na]+ 241.167518 152.3
[M-H]- 217.171024 152.5
[M+NH4]+ 236.212123 163.9
[M+K]+ 257.141458 152.2
[M+H-H2O]+ 201.175560 141.7
[M+HCOO]- 263.176501 166.0
[M+CH3COO]- 277.192151 159.6
[M+Na-2H]- 239.152966 154.8
[M]+ 218.17775142 141.7
[M]- 218.17884858 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