CID 110104

68391-40-2

Structural Information

Molecular Formula
C7H12O4
SMILES
CC(=O)OCC1COCCO1
InChI
InChI=1S/C7H12O4/c1-6(8)11-5-7-4-9-2-3-10-7/h7H,2-5H2,1H3
InChIKey
QGQCGVLLMHQWSN-UHFFFAOYSA-N
Compound name
1,4-dioxan-2-ylmethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

160.07356 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 132.0
[M+Na]+ 183.06278 137.3
[M-H]- 159.06628 136.3
[M+NH4]+ 178.10738 149.8
[M+K]+ 199.03672 140.3
[M+H-H2O]+ 143.07082 126.4
[M+HCOO]- 205.07176 151.2
[M+CH3COO]- 219.08741 174.0
[M+Na-2H]- 181.04823 139.2
[M]+ 160.07301 132.6
[M]- 160.07411 132.6
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