CID 3063337

100482-85-7

Structural Information

Molecular Formula
C5H4Cl3F3O2
SMILES
C(C=O)C(C(F)(F)Cl)(C(F)(Cl)Cl)O
InChI
InChI=1S/C5H4Cl3F3O2/c6-4(7,9)3(13,1-2-12)5(8,10)11/h2,13H,1H2
InChIKey
ROAUSQYWMAOSJW-UHFFFAOYSA-N
Compound name
4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.92288 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.93016 139.9
[M+Na]+ 280.91210 149.5
[M-H]- 256.91560 134.5
[M+NH4]+ 275.95670 157.3
[M+K]+ 296.88604 144.0
[M+H-H2O]+ 240.92014 136.6
[M+HCOO]- 302.92108 140.9
[M+CH3COO]- 316.93673 188.3
[M+Na-2H]- 278.89755 145.7
[M]+ 257.92233 138.5
[M]- 257.92343 138.5
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.