CID 70099

1,7-octadiyne

Structural Information

Molecular Formula
C8H10
SMILES
C#CCCCCC#C
InChI
InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1-2H,5-8H2
InChIKey
DSOJWVLXZNRKCS-UHFFFAOYSA-N
Compound name
octa-1,7-diyne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

919
Patents

106.07825 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.08553 133.5
[M+Na]+ 129.06747 143.5
[M-H]- 105.07097 134.7
[M+NH4]+ 124.11207 148.9
[M+K]+ 145.04141 140.5
[M+H-H2O]+ 89.075510 120.9
[M+HCOO]- 151.07645 143.7
[M+CH3COO]- 165.09210 201.3
[M+Na-2H]- 127.05292 136.9
[M]+ 106.07770 126.1
[M]- 106.07880 126.1
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