CID 228365

1-benzyl-1,4-diazepane

Structural Information

Molecular Formula
C12H18N2
SMILES
C1CNCCN(C1)CC2=CC=CC=C2
InChI
InChI=1S/C12H18N2/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14/h1-3,5-6,13H,4,7-11H2
InChIKey
JTJTYCPQUOROFM-UHFFFAOYSA-N
Compound name
1-benzyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

499
Patents

190.147 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.154276 142.0
[M+Na]+ 213.136218 144.6
[M-H]- 189.139724 144.3
[M+NH4]+ 208.180823 156.4
[M+K]+ 229.110158 145.0
[M+H-H2O]+ 173.144260 133.5
[M+HCOO]- 235.145201 158.1
[M+CH3COO]- 249.160851 151.9
[M+Na-2H]- 211.121666 147.3
[M]+ 190.14645142 132.5
[M]- 190.14754858 132.5
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