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
4
Annotation Hits

7
References

920
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 145.4
[M+Na]+ 115.05182 154.2
[M+NH4]+ 110.09642 146.7
[M+K]+ 131.02576 143.9
[M-H]- 91.055324 133.9
[M+Na-2H]- 113.03727 144.3
[M]+ 92.062051 142.2
[M]- 92.063149 142.2
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