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
5
Annotation Hits

34
References

20703
Patents

110.10955 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.116826 121.6
[M+Na]+ 133.098768 130.7
[M-H]- 109.102274 121.4
[M+NH4]+ 128.143373 142.4
[M+K]+ 149.072708 128.8
[M+H-H2O]+ 93.106810 111.5
[M+HCOO]- 155.107751 139.5
[M+CH3COO]- 169.123401 181.0
[M+Na-2H]- 131.084216 127.6
[M]+ 110.10900142 117.9
[M]- 110.11009858 117.9
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