CID 110971

Brn 0029179

Structural Information

Molecular Formula
C9H11Cl3O6
SMILES
C1COC(OC1C(=O)OCCC(=O)O)C(Cl)(Cl)Cl
InChI
InChI=1S/C9H11Cl3O6/c10-9(11,12)8-17-3-1-5(18-8)7(15)16-4-2-6(13)14/h5,8H,1-4H2,(H,13,14)
InChIKey
IXJMZYQUAZSHBR-UHFFFAOYSA-N
Compound name
3-[2-(trichloromethyl)-1,3-dioxane-4-carbonyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.96213 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.96941 158.2
[M+Na]+ 342.95135 164.3
[M-H]- 318.95485 160.1
[M+NH4]+ 337.99595 170.6
[M+K]+ 358.92529 163.1
[M+H-H2O]+ 302.95939 155.7
[M+HCOO]- 364.96033 158.9
[M+CH3COO]- 378.97598 196.6
[M+Na-2H]- 340.93680 161.4
[M]+ 319.96158 162.3
[M]- 319.96268 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.