CID 89570

1,2-octanediol, diacetate

Structural Information

Molecular Formula
C12H22O4
SMILES
CCCCCCC(COC(=O)C)OC(=O)C
InChI
InChI=1S/C12H22O4/c1-4-5-6-7-8-12(16-11(3)14)9-15-10(2)13/h12H,4-9H2,1-3H3
InChIKey
RANGUUYBFDYGLF-UHFFFAOYSA-N
Compound name
2-acetyloxyoctyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

230.15181 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.15909 156.3
[M+Na]+ 253.14103 161.1
[M-H]- 229.14453 155.8
[M+NH4]+ 248.18563 174.4
[M+K]+ 269.11497 161.4
[M+H-H2O]+ 213.14907 150.7
[M+HCOO]- 275.15001 176.6
[M+CH3COO]- 289.16566 192.5
[M+Na-2H]- 251.12648 156.6
[M]+ 230.15126 162.3
[M]- 230.15236 162.3
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