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 145.7
[M+Na]+ 246.14645 150.9
[M-H]- 222.14995 147.0
[M+NH4]+ 241.19105 159.8
[M+K]+ 262.12039 152.5
[M+H-H2O]+ 206.15449 134.2
[M+HCOO]- 268.15543 156.4
[M+CH3COO]- 282.17108 197.4
[M+Na-2H]- 244.13190 147.4
[M]+ 223.15668 136.3
[M]- 223.15778 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.