CID 61222

Divinylacetylene

Structural Information

Molecular Formula
C6H6
SMILES
C=CC#CC=C
InChI
InChI=1S/C6H6/c1-3-5-6-4-2/h3-4H,1-2H2
InChIKey
AUBDSFLQOBEOPX-UHFFFAOYSA-N
Compound name
hexa-1,5-dien-3-yne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1852
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 113.5
[M+Na]+ 101.036168 124.1
[M-H]- 77.039674 113.8
[M+NH4]+ 96.080773 135.5
[M+K]+ 117.010108 121.6
[M+H-H2O]+ 61.044210 104.0
[M+HCOO]- 123.045151 132.3
[M+CH3COO]- 137.060801 172.6
[M+Na-2H]- 99.021616 120.4
[M]+ 78.04640142 107.8
[M]- 78.04749858 107.8
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