CID 89446302

4-ethynyl-4-methylcyclohexan-1-one

Structural Information

Molecular Formula
C9H12O
SMILES
CC1(CCC(=O)CC1)C#C
InChI
InChI=1S/C9H12O/c1-3-9(2)6-4-8(10)5-7-9/h1H,4-7H2,2H3
InChIKey
XLVVOAQCMHSECE-UHFFFAOYSA-N
Compound name
4-ethynyl-4-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

136.08882 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.096096 127.8
[M+Na]+ 159.078038 137.7
[M-H]- 135.081544 130.5
[M+NH4]+ 154.122643 149.3
[M+K]+ 175.051978 133.7
[M+H-H2O]+ 119.086080 118.0
[M+HCOO]- 181.087021 143.5
[M+CH3COO]- 195.102671 181.7
[M+Na-2H]- 157.063486 133.2
[M]+ 136.08827142 119.6
[M]- 136.08936858 119.6
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