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

71
Patents

122.10955 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.11683 120.9
[M+Na]+ 145.09877 126.7
[M-H]- 121.10227 123.6
[M+NH4]+ 140.14337 139.4
[M+K]+ 161.07271 126.8
[M+H-H2O]+ 105.10681 111.3
[M+HCOO]- 167.10775 135.5
[M+CH3COO]- 181.12340 182.4
[M+Na-2H]- 143.08422 125.8
[M]+ 122.10900 109.1
[M]- 122.11010 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