CID 84849

3-octyne

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4468
Patents

110.10955 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.11683 122.2
[M+Na]+ 133.09877 131.4
[M-H]- 109.10227 122.0
[M+NH4]+ 128.14337 143.2
[M+K]+ 149.07271 129.6
[M+H-H2O]+ 93.106810 112.2
[M+HCOO]- 155.10775 140.1
[M+CH3COO]- 169.12340 179.8
[M+Na-2H]- 131.08422 128.2
[M]+ 110.10900 118.4
[M]- 110.11010 118.4
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