CID 112635

Nonane-1,3-diyl diacetate

Structural Information

Molecular Formula
C13H24O4
SMILES
CCCCCCC(CCOC(=O)C)OC(=O)C
InChI
InChI=1S/C13H24O4/c1-4-5-6-7-8-13(17-12(3)15)9-10-16-11(2)14/h13H,4-10H2,1-3H3
InChIKey
XUVKIVFZTRZJRP-UHFFFAOYSA-N
Compound name
3-acetyloxynonyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

104
Patents

244.16747 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.17475 161.0
[M+Na]+ 267.15669 165.4
[M-H]- 243.16019 160.3
[M+NH4]+ 262.20129 178.5
[M+K]+ 283.13063 165.4
[M+H-H2O]+ 227.16473 155.2
[M+HCOO]- 289.16567 181.0
[M+CH3COO]- 303.18132 195.5
[M+Na-2H]- 265.14214 160.7
[M]+ 244.16692 167.3
[M]- 244.16802 167.3
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