CID 12538121

5-oxooctanal

Structural Information

Molecular Formula
C8H14O2
SMILES
CCCC(=O)CCCC=O
InChI
InChI=1S/C8H14O2/c1-2-5-8(10)6-3-4-7-9/h7H,2-6H2,1H3
InChIKey
NKKMPIXWEPUSCG-UHFFFAOYSA-N
Compound name
5-oxooctanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

373
Patents

142.09938 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.106656 131.1
[M+Na]+ 165.088598 137.9
[M-H]- 141.092104 131.2
[M+NH4]+ 160.133203 152.8
[M+K]+ 181.062538 137.4
[M+H-H2O]+ 125.096640 126.5
[M+HCOO]- 187.097581 154.2
[M+CH3COO]- 201.113231 176.2
[M+Na-2H]- 163.074046 136.1
[M]+ 142.09883142 134.1
[M]- 142.09992858 134.1
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