CID 162728595

1-ethynyl-1-methoxy-4,4-dimethylcyclohexane

Structural Information

Molecular Formula
C11H18O
SMILES
CC1(CCC(CC1)(C#C)OC)C
InChI
InChI=1S/C11H18O/c1-5-11(12-4)8-6-10(2,3)7-9-11/h1H,6-9H2,2-4H3
InChIKey
BYKOVCFOTSYPGX-UHFFFAOYSA-N
Compound name
1-ethynyl-1-methoxy-4,4-dimethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

166.13577 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.14305 135.4
[M+Na]+ 189.12499 145.5
[M-H]- 165.12849 138.3
[M+NH4]+ 184.16959 157.9
[M+K]+ 205.09893 141.1
[M+H-H2O]+ 149.13303 126.1
[M+HCOO]- 211.13397 150.5
[M+CH3COO]- 225.14962 187.7
[M+Na-2H]- 187.11044 141.0
[M]+ 166.13522 129.0
[M]- 166.13632 129.0
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