CID 71587348

6-pentyl-1,4-dioxan-2-one

Structural Information

Molecular Formula
C9H16O3
SMILES
CCCCCC1COCC(=O)O1
InChI
InChI=1S/C9H16O3/c1-2-3-4-5-8-6-11-7-9(10)12-8/h8H,2-7H2,1H3
InChIKey
XTANXEGVDAOPFW-UHFFFAOYSA-N
Compound name
6-pentyl-1,4-dioxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

172.10994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 137.6
[M+Na]+ 195.099158 143.2
[M-H]- 171.102664 141.8
[M+NH4]+ 190.143763 155.4
[M+K]+ 211.073098 144.8
[M+H-H2O]+ 155.107200 132.0
[M+HCOO]- 217.108141 156.9
[M+CH3COO]- 231.123791 178.9
[M+Na-2H]- 193.084606 144.2
[M]+ 172.10939142 138.6
[M]- 172.11048858 138.6
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