CID 16969

1,8-nonadiyne

Structural Information

Molecular Formula
C9H12
SMILES
C#CCCCCCC#C
InChI
InChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h1-2H,5-9H2
InChIKey
DMOVPHYFYSASTC-UHFFFAOYSA-N
Compound name
nona-1,8-diyne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

307
Patents

120.0939 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.101176 136.2
[M+Na]+ 143.083118 145.9
[M-H]- 119.086624 137.3
[M+NH4]+ 138.127723 151.2
[M+K]+ 159.057058 142.7
[M+H-H2O]+ 103.091160 123.5
[M+HCOO]- 165.092101 146.2
[M+CH3COO]- 179.107751 203.2
[M+Na-2H]- 141.068566 139.2
[M]+ 120.09335142 129.1
[M]- 120.09444858 129.1
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