CID 16695

1,3,5-hexatriene

Structural Information

Molecular Formula
C6H8
SMILES
C=CC=CC=C
InChI
InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2
InChIKey
AFVDZBIIBXWASR-UHFFFAOYSA-N
Compound name
hexa-1,3,5-triene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

64
References

9232
Patents

80.0626 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 81.069876 113.4
[M+Na]+ 103.05182 121.6
[M-H]- 79.055324 113.9
[M+NH4]+ 98.096423 137.7
[M+K]+ 119.02576 119.9
[M+H-H2O]+ 63.059860 109.7
[M+HCOO]- 125.06080 137.8
[M+CH3COO]- 139.07645 163.9
[M+Na-2H]- 101.03727 120.9
[M]+ 80.062051 112.6
[M]- 80.063149 112.6
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