CID 79506

4-ethylcyclohexanone

Structural Information

Molecular Formula
C8H14O
SMILES
CCC1CCC(=O)CC1
InChI
InChI=1S/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3
InChIKey
OKSDJGWHKXFVME-UHFFFAOYSA-N
Compound name
4-ethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3384
Patents

126.10446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 126.1
[M+Na]+ 149.09368 132.1
[M-H]- 125.09718 129.3
[M+NH4]+ 144.13828 148.4
[M+K]+ 165.06762 131.2
[M+H-H2O]+ 109.10172 121.2
[M+HCOO]- 171.10266 147.1
[M+CH3COO]- 185.11831 171.7
[M+Na-2H]- 147.07913 131.3
[M]+ 126.10391 122.5
[M]- 126.10501 122.5
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