CID 130068074

Tert-butyl 3-(bromomethyl)azepane-1-carboxylate

Structural Information

Molecular Formula
C12H22BrNO2
SMILES
CC(C)(C)OC(=O)N1CCCCC(C1)CBr
InChI
InChI=1S/C12H22BrNO2/c1-12(2,3)16-11(15)14-7-5-4-6-10(8-13)9-14/h10H,4-9H2,1-3H3
InChIKey
FYOAIAZARVRFPV-UHFFFAOYSA-N
Compound name
tert-butyl 3-(bromomethyl)azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0834 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.09068 155.0
[M+Na]+ 314.07262 161.2
[M-H]- 290.07612 159.9
[M+NH4]+ 309.11722 172.0
[M+K]+ 330.04656 156.0
[M+H-H2O]+ 274.08066 154.6
[M+HCOO]- 336.08160 168.7
[M+CH3COO]- 350.09725 198.1
[M+Na-2H]- 312.05807 158.7
[M]+ 291.08285 168.2
[M]- 291.08395 168.2
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.