CID 80562313

3-amino-1-ethynylcyclohexan-1-ol

Structural Information

Molecular Formula
C8H13NO
SMILES
C#CC1(CCCC(C1)N)O
InChI
InChI=1S/C8H13NO/c1-2-8(10)5-3-4-7(9)6-8/h1,7,10H,3-6,9H2
InChIKey
JTNKCPPDRFMMPB-UHFFFAOYSA-N
Compound name
3-amino-1-ethynylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

139.09972 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 132.1
[M+Na]+ 162.088938 140.7
[M-H]- 138.092444 132.8
[M+NH4]+ 157.133543 152.2
[M+K]+ 178.062878 136.5
[M+H-H2O]+ 122.096980 122.2
[M+HCOO]- 184.097921 146.6
[M+CH3COO]- 198.113571 181.1
[M+Na-2H]- 160.074386 136.3
[M]+ 139.09917142 120.7
[M]- 139.10026858 120.7
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.