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

252
Patents

234.13683 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.144106 151.6
[M+Na]+ 257.126048 153.9
[M-H]- 233.129554 154.1
[M+NH4]+ 252.170653 164.3
[M+K]+ 273.099988 155.3
[M+H-H2O]+ 217.134090 142.8
[M+HCOO]- 279.135031 167.1
[M+CH3COO]- 293.150681 187.1
[M+Na-2H]- 255.111496 155.4
[M]+ 234.13628142 143.8
[M]- 234.13737858 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