CID 5283309

4,5-hexadienal

Structural Information

Molecular Formula
C6H8O
SMILES
C=C=CCCC=O
InChI
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h3,6H,1,4-5H2
InChIKey
KURWGNIBBUMVKB-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

96.05752 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 116.7
[M+Na]+ 119.04674 125.0
[M-H]- 95.050244 117.3
[M+NH4]+ 114.09134 140.3
[M+K]+ 135.02068 123.6
[M+H-H2O]+ 79.054780 112.9
[M+HCOO]- 141.05572 141.5
[M+CH3COO]- 155.07137 165.8
[M+Na-2H]- 117.03219 124.2
[M]+ 96.056971 117.4
[M]- 96.058069 117.4
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