CID 21600274

Ethynylcycloheptane

Structural Information

Molecular Formula
C9H14
SMILES
C#CC1CCCCCC1
InChI
InChI=1S/C9H14/c1-2-9-7-5-3-4-6-8-9/h1,9H,3-8H2
InChIKey
HAUJHRYGXOXTIR-UHFFFAOYSA-N
Compound name
ethynylcycloheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

122.10955 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.116826 120.9
[M+Na]+ 145.098768 126.7
[M-H]- 121.102274 123.6
[M+NH4]+ 140.143373 139.4
[M+K]+ 161.072708 126.8
[M+H-H2O]+ 105.106810 111.3
[M+HCOO]- 167.107751 135.5
[M+CH3COO]- 181.123401 182.4
[M+Na-2H]- 143.084216 125.8
[M]+ 122.10900142 109.1
[M]- 122.11009858 109.1
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