CID 69402

1,5-hexadiyne

Structural Information

Molecular Formula
C6H6
SMILES
C#CCCC#C
InChI
InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2
InChIKey
YFIBSNDOVCWPBL-UHFFFAOYSA-N
Compound name
hexa-1,5-diyne
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

2946
Patents

78.04695 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 79.054226 128.1
[M+Na]+ 101.036168 138.5
[M-H]- 77.039674 129.5
[M+NH4]+ 96.080773 144.1
[M+K]+ 117.010108 135.9
[M+H-H2O]+ 61.044210 115.7
[M+HCOO]- 123.045151 138.7
[M+CH3COO]- 137.060801 197.4
[M+Na-2H]- 99.021616 132.1
[M]+ 78.04640142 120.2
[M]- 78.04749858 120.2
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