CID 524215

4-ethynylcyclohex-1-ene

Structural Information

Molecular Formula
C8H10
SMILES
C#CC1CCC=CC1
InChI
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h1,3-4,8H,5-7H2
InChIKey
ATMSQOAHGUFOMY-UHFFFAOYSA-N
Compound name
4-ethynylcyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

106.07825 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.08553 121.0
[M+Na]+ 129.06747 130.0
[M-H]- 105.07097 123.0
[M+NH4]+ 124.11207 141.5
[M+K]+ 145.04141 126.4
[M+H-H2O]+ 89.075510 110.2
[M+HCOO]- 151.07645 137.7
[M+CH3COO]- 165.09210 177.1
[M+Na-2H]- 127.05292 127.2
[M]+ 106.07770 112.3
[M]- 106.07880 112.3
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