CID 165655101

1-{4-ethynyl-2-oxabicyclo[2.1.1]hexan-1-yl}methanamine

Structural Information

Molecular Formula
C8H11NO
SMILES
C#CC12CC(C1)(OC2)CN
InChI
InChI=1S/C8H11NO/c1-2-7-3-8(4-7,5-9)10-6-7/h1H,3-6,9H2
InChIKey
KXGGRPFYBUNIRL-UHFFFAOYSA-N
Compound name
(4-ethynyl-2-oxabicyclo[2.1.1]hexan-1-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

137.08406 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.09134 133.4
[M+Na]+ 160.07328 143.9
[M-H]- 136.07678 134.6
[M+NH4]+ 155.11788 155.4
[M+K]+ 176.04722 140.6
[M+H-H2O]+ 120.08132 122.1
[M+HCOO]- 182.08226 147.1
[M+CH3COO]- 196.09791 145.5
[M+Na-2H]- 158.05873 142.1
[M]+ 137.08351 139.3
[M]- 137.08461 139.3
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.