CID 72207903

1408076-13-0

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 150.4
[M+Na]+ 262.14137 156.2
[M-H]- 238.14487 150.9
[M+NH4]+ 257.18597 165.0
[M+K]+ 278.11531 157.1
[M+H-H2O]+ 222.14941 139.6
[M+HCOO]- 284.15035 160.0
[M+CH3COO]- 298.16600 196.6
[M+Na-2H]- 260.12682 152.7
[M]+ 239.15160 141.0
[M]- 239.15270 141.0
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.