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

320
Patents

120.0939 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.10118 136.2
[M+Na]+ 143.08312 145.9
[M-H]- 119.08662 137.3
[M+NH4]+ 138.12772 151.2
[M+K]+ 159.05706 142.7
[M+H-H2O]+ 103.09116 123.5
[M+HCOO]- 165.09210 146.2
[M+CH3COO]- 179.10775 203.2
[M+Na-2H]- 141.06857 139.2
[M]+ 120.09335 129.1
[M]- 120.09445 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