CID 137727

2,4-hexadiyne

Structural Information

Molecular Formula
C6H6
SMILES
CC#CC#CC
InChI
InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3
InChIKey
PCTCNWZFDASPLA-UHFFFAOYSA-N
Compound name
hexa-2,4-diyne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

571
Patents

78.04695 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 79.054226 142.7
[M+Na]+ 101.03617 151.6
[M+NH4]+ 96.080773 144.1
[M+K]+ 117.01011 141.5
[M-H]- 77.039674 131.2
[M+Na-2H]- 99.021616 141.7
[M]+ 78.046401 139.5
[M]- 78.047499 139.5
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