CID 86591

Refchem:855426

Structural Information

Molecular Formula
C8H10O
SMILES
CC=CC=CC=CC=O
InChI
InChI=1S/C8H10O/c1-2-3-4-5-6-7-8-9/h2-8H,1H3
InChIKey
ZUZGMJKUENNLQL-UHFFFAOYSA-N
Compound name
octa-2,4,6-trienal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

234
Patents

122.073166 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.080442 124.7
[M+Na]+ 145.062384 132.6
[M-H]- 121.065890 125.0
[M+NH4]+ 140.106989 147.4
[M+K]+ 161.036324 130.1
[M+H-H2O]+ 105.070426 120.6
[M+HCOO]- 167.071367 149.1
[M+CH3COO]- 181.087017 169.6
[M+Na-2H]- 143.047832 131.1
[M]+ 122.07261742 125.3
[M]- 122.07371458 125.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.