CID 4384955

Benzyl 1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula
C13H18N2O2
SMILES
C1CNCCN(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H18N2O2/c16-13(15-9-4-7-14-8-10-15)17-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
InChIKey
BXDQJVDEALOIQW-UHFFFAOYSA-N
Compound name
benzyl 1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

288
Patents

234.13683 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14411 154.0
[M+Na]+ 257.12605 163.0
[M+NH4]+ 252.17065 160.2
[M+K]+ 273.09999 158.6
[M-H]- 233.12955 155.4
[M+Na-2H]- 255.11150 160.0
[M]+ 234.13628 155.4
[M]- 234.13738 155.4
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