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

1223
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

literature stripe

Patent stripe

patents stripe