CID 637564

2,4-hexadienal

Structural Information

Molecular Formula
C6H8O
SMILES
C/C=C/C=C/C=O
InChI
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+
InChIKey
BATOPAZDIZEVQF-MQQKCMAXSA-N
Compound name
(2E,4E)-hexa-2,4-dienal
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

36
References

2977
Patents

96.05752 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 116.9
[M+Na]+ 119.04674 125.3
[M-H]- 95.050244 117.5
[M+NH4]+ 114.09134 140.6
[M+K]+ 135.02068 123.9
[M+H-H2O]+ 79.054780 113.1
[M+HCOO]- 141.05572 141.7
[M+CH3COO]- 155.07137 165.1
[M+Na-2H]- 117.03219 124.4
[M]+ 96.056971 117.5
[M]- 96.058069 117.5
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