CID 3086036

4-ethylhexanal

Structural Information

Molecular Formula
C8H16O
SMILES
CCC(CC)CCC=O
InChI
InChI=1S/C8H16O/c1-3-8(4-2)6-5-7-9/h7-8H,3-6H2,1-2H3
InChIKey
YWUQLNKFOQQQGJ-UHFFFAOYSA-N
Compound name
4-ethylhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

128.12012 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.127396 129.7
[M+Na]+ 151.109338 136.2
[M-H]- 127.112844 129.8
[M+NH4]+ 146.153943 152.1
[M+K]+ 167.083278 135.9
[M+H-H2O]+ 111.117380 125.2
[M+HCOO]- 173.118321 152.3
[M+CH3COO]- 187.133971 175.3
[M+Na-2H]- 149.094786 134.6
[M]+ 128.11957142 131.9
[M]- 128.12066858 131.9
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

patents stripe