CID 10487233

1-tert-butyl-4-ethynylcyclohexane

Structural Information

Molecular Formula
C12H20
SMILES
CC(C)(C)C1CCC(CC1)C#C
InChI
InChI=1S/C12H20/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,10-11H,6-9H2,2-4H3
InChIKey
DJMKIIDGYZKWTR-UHFFFAOYSA-N
Compound name
1-tert-butyl-4-ethynylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.1565 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.16378 140.1
[M+Na]+ 187.14572 147.9
[M-H]- 163.14922 142.1
[M+NH4]+ 182.19032 159.0
[M+K]+ 203.11966 144.2
[M+H-H2O]+ 147.15376 129.6
[M+HCOO]- 209.15470 153.0
[M+CH3COO]- 223.17035 189.0
[M+Na-2H]- 185.13117 143.3
[M]+ 164.15595 131.3
[M]- 164.15705 131.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.