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]+ 306.106306 159.4
[M+Na]+ 328.088248 165.2
[M-H]- 304.091754 164.1
[M+NH4]+ 323.132853 175.9
[M+K]+ 344.062188 159.7
[M+H-H2O]+ 288.096290 158.8
[M+HCOO]- 350.097231 172.8
[M+CH3COO]- 364.112881 200.8
[M+Na-2H]- 326.073696 162.6
[M]+ 305.09848142 172.9
[M]- 305.09957858 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.