CID 137951539

Tert-butyl 4-(2-bromoethyl)azepane-1-carboxylate

Structural Information

Molecular Formula
C13H24BrNO2
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)CCBr
InChI
InChI=1S/C13H24BrNO2/c1-13(2,3)17-12(16)15-9-4-5-11(6-8-14)7-10-15/h11H,4-10H2,1-3H3
InChIKey
HLDDULAHALCXPD-UHFFFAOYSA-N
Compound name
tert-butyl 4-(2-bromoethyl)azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.09903 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.10631 159.4
[M+Na]+ 328.08825 165.2
[M-H]- 304.09175 164.1
[M+NH4]+ 323.13285 175.9
[M+K]+ 344.06219 159.7
[M+H-H2O]+ 288.09629 158.8
[M+HCOO]- 350.09723 172.8
[M+CH3COO]- 364.11288 200.8
[M+Na-2H]- 326.07370 162.6
[M]+ 305.09848 172.9
[M]- 305.09958 172.9
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.