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

2
Patents

198.19836 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.20564 153.4
[M+Na]+ 221.18758 157.6
[M-H]- 197.19108 152.6
[M+NH4]+ 216.23218 172.9
[M+K]+ 237.16152 156.4
[M+H-H2O]+ 181.19562 148.0
[M+HCOO]- 243.19656 173.4
[M+CH3COO]- 257.21221 191.2
[M+Na-2H]- 219.17303 154.2
[M]+ 198.19781 156.8
[M]- 198.19891 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