CID 337121

1,6-heptadiyne

Structural Information

Molecular Formula
C7H8
SMILES
C#CCCCC#C
InChI
InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2
InChIKey
RSPZSDWVQWRAEF-UHFFFAOYSA-N
Compound name
hepta-1,6-diyne
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7
References

1208
Patents

92.0626 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.069876 130.8
[M+Na]+ 115.05182 141.0
[M-H]- 91.055324 132.1
[M+NH4]+ 110.09642 146.5
[M+K]+ 131.02576 138.2
[M+H-H2O]+ 75.059860 118.3
[M+HCOO]- 137.06080 141.2
[M+CH3COO]- 151.07645 199.3
[M+Na-2H]- 113.03727 134.5
[M]+ 92.062051 123.2
[M]- 92.063149 123.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.