CID 46941824

Tert-butyl 4-methyleneazepane-1-carboxylate

Structural Information

Molecular Formula
C12H21NO2
SMILES
CC(C)(C)OC(=O)N1CCCC(=C)CC1
InChI
InChI=1S/C12H21NO2/c1-10-6-5-8-13(9-7-10)11(14)15-12(2,3)4/h1,5-9H2,2-4H3
InChIKey
FNRDFZBLWSYXJS-UHFFFAOYSA-N
Compound name
tert-butyl 4-methylideneazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

211.15723 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.16451 148.5
[M+Na]+ 234.14645 155.9
[M+NH4]+ 229.19105 154.5
[M+K]+ 250.12039 153.0
[M-H]- 210.14995 147.9
[M+Na-2H]- 232.13190 151.6
[M]+ 211.15668 149.2
[M]- 211.15778 149.2
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

patents stripe