CID 28551

4-hydroxy-2-octenal

Structural Information

Molecular Formula
C8H14O2
SMILES
CCCCC(C=CC=O)O
InChI
InChI=1S/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3
InChIKey
PYWFGGNTBVBZAT-UHFFFAOYSA-N
Compound name
4-hydroxyoct-2-enal
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

38
Patents

142.09938 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.106656 132.3
[M+Na]+ 165.088598 138.8
[M-H]- 141.092104 131.0
[M+NH4]+ 160.133203 153.3
[M+K]+ 181.062538 137.3
[M+H-H2O]+ 125.096640 127.9
[M+HCOO]- 187.097581 153.9
[M+CH3COO]- 201.113231 172.8
[M+Na-2H]- 163.074046 136.6
[M]+ 142.09883142 133.2
[M]- 142.09992858 133.2
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