CID 115467

63978-64-3

Structural Information

Molecular Formula
C7H8Cl6O3
SMILES
CC1COC(OC(O1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C7H8Cl6O3/c1-3-2-14-4(6(8,9)10)16-5(15-3)7(11,12)13/h3-5H,2H2,1H3
InChIKey
YCVQMQUVPRRJEC-UHFFFAOYSA-N
Compound name
6-methyl-2,4-bis(trichloromethyl)-1,3,5-trioxepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.86047 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.86775 169.4
[M+Na]+ 372.84969 176.2
[M-H]- 348.85319 167.4
[M+NH4]+ 367.89429 178.0
[M+K]+ 388.82363 179.9
[M+H-H2O]+ 332.85773 163.9
[M+HCOO]- 394.85867 155.9
[M+CH3COO]- 408.87432 208.5
[M+Na-2H]- 370.83514 170.3
[M]+ 349.85992 163.4
[M]- 349.86102 163.4
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.