CID 46942215

Tert-butyl 3-phenyl-1,4-diazepane-1-carboxylate

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]+ 277.191056 164.2
[M+Na]+ 299.172998 166.6
[M-H]- 275.176504 166.9
[M+NH4]+ 294.217603 175.8
[M+K]+ 315.146938 168.1
[M+H-H2O]+ 259.181040 155.8
[M+HCOO]- 321.181981 177.2
[M+CH3COO]- 335.197631 196.4
[M+Na-2H]- 297.158446 166.6
[M]+ 276.18323142 157.2
[M]- 276.18432858 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.