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

2
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

patents stripe