CID 12003017

Tert-butyl 2-ethynylazepane-1-carboxylate

Structural Information

Molecular Formula
C13H21NO2
SMILES
CC(C)(C)OC(=O)N1CCCCCC1C#C
InChI
InChI=1S/C13H21NO2/c1-5-11-9-7-6-8-10-14(11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3
InChIKey
JCZWEEDPTMNLKU-UHFFFAOYSA-N
Compound name
tert-butyl 2-ethynylazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.15723 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.16451 150.4
[M+Na]+ 246.14645 157.9
[M+NH4]+ 241.19105 153.3
[M+K]+ 262.12039 152.1
[M-H]- 222.14995 142.8
[M+Na-2H]- 244.13190 151.0
[M]+ 223.15668 148.4
[M]- 223.15778 148.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.