CID 165660140

Tert-butyl 2-(2-bromoethyl)-1,4-oxazepane-4-carboxylate

Structural Information

Molecular Formula
C12H22BrNO3
SMILES
CC(C)(C)OC(=O)N1CCCOC(C1)CCBr
InChI
InChI=1S/C12H22BrNO3/c1-12(2,3)17-11(15)14-7-4-8-16-10(9-14)5-6-13/h10H,4-9H2,1-3H3
InChIKey
SDFUXGXEKACZSM-UHFFFAOYSA-N
Compound name
tert-butyl 2-(2-bromoethyl)-1,4-oxazepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.0783 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.08558 157.7
[M+Na]+ 330.06752 163.7
[M-H]- 306.07102 163.1
[M+NH4]+ 325.11212 172.9
[M+K]+ 346.04146 159.8
[M+H-H2O]+ 290.07556 156.9
[M+HCOO]- 352.07650 170.7
[M+CH3COO]- 366.09215 199.9
[M+Na-2H]- 328.05297 162.3
[M]+ 307.07775 172.7
[M]- 307.07885 172.7
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.