CID 17769

2-octyne

Structural Information

Molecular Formula
C8H14
SMILES
CCCCCC#CC
InChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H2,1-2H3
InChIKey
QCQALVMFTWRCFI-UHFFFAOYSA-N
Compound name
oct-2-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5432
Patents

110.10955 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.11683 121.9
[M+Na]+ 133.09877 131.1
[M-H]- 109.10227 121.7
[M+NH4]+ 128.14337 142.8
[M+K]+ 149.07271 129.2
[M+H-H2O]+ 93.106810 111.8
[M+HCOO]- 155.10775 139.8
[M+CH3COO]- 169.12340 180.4
[M+Na-2H]- 131.08422 127.9
[M]+ 110.10900 118.1
[M]- 110.11010 118.1
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