CID 56936236

3-ethylundecan-2-one

Structural Information

Molecular Formula
C13H26O
SMILES
CCCCCCCCC(CC)C(=O)C
InChI
InChI=1S/C13H26O/c1-4-6-7-8-9-10-11-13(5-2)12(3)14/h13H,4-11H2,1-3H3
InChIKey
HYCPVYXYSLXCQN-UHFFFAOYSA-N
Compound name
3-ethylundecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

198.19836 Da
Monoisotopic Mass

5.0
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

literature stripe

Patent stripe

patents stripe