CID 5254866

1-ethynyl-4-methylcyclohexane

Structural Information

Molecular Formula
C9H14
SMILES
CC1CCC(CC1)C#C
InChI
InChI=1S/C9H14/c1-3-9-6-4-8(2)5-7-9/h1,8-9H,4-7H2,2H3
InChIKey
DNDPFDVRLMGJIN-UHFFFAOYSA-N
Compound name
1-ethynyl-4-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

122.10955 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.11683 125.0
[M+Na]+ 145.09877 133.6
[M-H]- 121.10227 127.1
[M+NH4]+ 140.14337 145.2
[M+K]+ 161.07271 130.0
[M+H-H2O]+ 105.10681 114.5
[M+HCOO]- 167.10775 140.2
[M+CH3COO]- 181.12340 181.1
[M+Na-2H]- 143.08422 129.4
[M]+ 122.10900 115.8
[M]- 122.11010 115.8
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