CID 12370

1-octyne

Structural Information

Molecular Formula
C8H14
SMILES
CCCCCCC#C
InChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3
InChIKey
UMIPWJGWASORKV-UHFFFAOYSA-N
Compound name
oct-1-yne
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

34
References

17087
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 123.4
[M+Na]+ 133.09877 134.6
[M+NH4]+ 128.14337 128.8
[M+K]+ 149.07271 124.9
[M-H]- 109.10227 116.2
[M+Na-2H]- 131.08422 125.7
[M]+ 110.10900 122.1
[M]- 110.11010 122.1
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