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]+ 224.164506 145.7
[M+Na]+ 246.146448 150.9
[M-H]- 222.149954 147.0
[M+NH4]+ 241.191053 159.8
[M+K]+ 262.120388 152.5
[M+H-H2O]+ 206.154490 134.2
[M+HCOO]- 268.155431 156.4
[M+CH3COO]- 282.171081 197.4
[M+Na-2H]- 244.131896 147.4
[M]+ 223.15668142 136.3
[M]- 223.15777858 136.3
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.