CID 163261

Mono((acetyloxy)methyl)octanol acetate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

244.16747 Da
Monoisotopic Mass

3.5
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

No literature data available for this compound.

Patent stripe

patents stripe