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

295
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 151.6
[M+Na]+ 257.12605 153.9
[M-H]- 233.12955 154.1
[M+NH4]+ 252.17065 164.3
[M+K]+ 273.09999 155.3
[M+H-H2O]+ 217.13409 142.8
[M+HCOO]- 279.13503 167.1
[M+CH3COO]- 293.15068 187.1
[M+Na-2H]- 255.11150 155.4
[M]+ 234.13628 143.8
[M]- 234.13738 143.8
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