CID 11687075

5-ethylundecan-4-one

Structural Information

Molecular Formula
C13H26O
SMILES
CCCCCCC(CC)C(=O)CCC
InChI
InChI=1S/C13H26O/c1-4-7-8-9-11-12(6-3)13(14)10-5-2/h12H,4-11H2,1-3H3
InChIKey
DVNNCHCOETZLSW-UHFFFAOYSA-N
Compound name
5-ethylundecan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

198.19836 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.205636 153.4
[M+Na]+ 221.187578 157.6
[M-H]- 197.191084 152.6
[M+NH4]+ 216.232183 172.9
[M+K]+ 237.161518 156.4
[M+H-H2O]+ 181.195620 148.0
[M+HCOO]- 243.196561 173.4
[M+CH3COO]- 257.212211 191.2
[M+Na-2H]- 219.173026 154.2
[M]+ 198.19781142 156.8
[M]- 198.19890858 156.8
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