CID 132327751

Tert-butyl 6-bromo-2,3,4,5-tetrahydro-1h-azepine-1-carboxylate

Structural Information

Molecular Formula
C11H18BrNO2
SMILES
CC(C)(C)OC(=O)N1CCCCC(=C1)Br
InChI
InChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-7-5-4-6-9(12)8-13/h8H,4-7H2,1-3H3
InChIKey
WXBGEQNCPITVRE-UHFFFAOYSA-N
Compound name
tert-butyl 6-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0521 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.059376 148.7
[M+Na]+ 298.041318 156.2
[M-H]- 274.044824 154.2
[M+NH4]+ 293.085923 166.4
[M+K]+ 314.015258 151.2
[M+H-H2O]+ 258.049360 148.6
[M+HCOO]- 320.050301 164.0
[M+CH3COO]- 334.065951 195.1
[M+Na-2H]- 296.026766 153.9
[M]+ 275.05155142 162.9
[M]- 275.05264858 162.9
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.