CID 72207903

1-boc-4-ethynyl-4-hydroxyazepane

Structural Information

Molecular Formula
C13H21NO3
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)(C#C)O
InChI
InChI=1S/C13H21NO3/c1-5-13(16)7-6-9-14(10-8-13)11(15)17-12(2,3)4/h1,16H,6-10H2,2-4H3
InChIKey
BAMZOOMIXOXMGB-UHFFFAOYSA-N
Compound name
tert-butyl 4-ethynyl-4-hydroxyazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.15215 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.15943 149.3
[M+Na]+ 262.14137 156.0
[M+NH4]+ 257.18597 152.5
[M+K]+ 278.11531 149.8
[M-H]- 238.14487 140.7
[M+Na-2H]- 260.12682 150.6
[M]+ 239.15160 147.0
[M]- 239.15270 147.0
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.