CID 46942215

1211596-44-9

Structural Information

Molecular Formula
C16H24N2O2
SMILES
CC(C)(C)OC(=O)N1CCCNC(C1)C2=CC=CC=C2
InChI
InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-7-10-17-14(12-18)13-8-5-4-6-9-13/h4-6,8-9,14,17H,7,10-12H2,1-3H3
InChIKey
ZBGZCHPIZQCUQC-UHFFFAOYSA-N
Compound name
tert-butyl 3-phenyl-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.18378 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.19106 164.2
[M+Na]+ 299.17300 166.6
[M-H]- 275.17650 166.9
[M+NH4]+ 294.21760 175.8
[M+K]+ 315.14694 168.1
[M+H-H2O]+ 259.18104 155.8
[M+HCOO]- 321.18198 177.2
[M+CH3COO]- 335.19763 196.4
[M+Na-2H]- 297.15845 166.6
[M]+ 276.18323 157.2
[M]- 276.18433 157.2
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

No patent data available for this compound.