CID 169864

37172-89-7

Structural Information

Molecular Formula
C12H20O
SMILES
CCC(C)C1CCCCC1(C#C)O
InChI
InChI=1S/C12H20O/c1-4-10(3)11-8-6-7-9-12(11,13)5-2/h2,10-11,13H,4,6-9H2,1,3H3
InChIKey
NETONJQRBNZZHO-UHFFFAOYSA-N
Compound name
2-butan-2-yl-1-ethynylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

180.15141 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.15869 142.7
[M+Na]+ 203.14063 150.6
[M-H]- 179.14413 143.7
[M+NH4]+ 198.18523 162.0
[M+K]+ 219.11457 146.1
[M+H-H2O]+ 163.14867 132.8
[M+HCOO]- 225.14961 155.0
[M+CH3COO]- 239.16526 188.9
[M+Na-2H]- 201.12608 144.9
[M]+ 180.15086 133.8
[M]- 180.15196 133.8
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

patents stripe