CID 53432300

51097-60-0

Structural Information

Molecular Formula
C8H12O2
SMILES
C(CC=O)C=CCCC=O
InChI
InChI=1S/C8H12O2/c9-7-5-3-1-2-4-6-8-10/h1-2,7-8H,3-6H2
InChIKey
IPKANKUZIOETCW-UHFFFAOYSA-N
Compound name
oct-4-enedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

140.08372 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 129.2
[M+Na]+ 163.072938 136.6
[M-H]- 139.076444 129.3
[M+NH4]+ 158.117543 151.0
[M+K]+ 179.046878 135.1
[M+H-H2O]+ 123.080980 124.6
[M+HCOO]- 185.081921 153.5
[M+CH3COO]- 199.097571 173.8
[M+Na-2H]- 161.058386 135.5
[M]+ 140.08317142 132.1
[M]- 140.08426858 132.1
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