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

362
Patents

142.09938 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.10666 131.1
[M+Na]+ 165.08860 137.9
[M-H]- 141.09210 131.2
[M+NH4]+ 160.13320 152.8
[M+K]+ 181.06254 137.4
[M+H-H2O]+ 125.09664 126.5
[M+HCOO]- 187.09758 154.2
[M+CH3COO]- 201.11323 176.2
[M+Na-2H]- 163.07405 136.1
[M]+ 142.09883 134.1
[M]- 142.09993 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