CID 24623

2,2,3-trichloropropanal

Structural Information

Molecular Formula
C3H3Cl3O
SMILES
C(C(C=O)(Cl)Cl)Cl
InChI
InChI=1S/C3H3Cl3O/c4-1-3(5,6)2-7/h2H,1H2
InChIKey
VMVQOWJGWBIGEU-UHFFFAOYSA-N
Compound name
2,2,3-trichloropropanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

160
Patents

159.92494 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.93222 124.9
[M+Na]+ 182.91416 134.9
[M-H]- 158.91766 124.1
[M+NH4]+ 177.95876 146.8
[M+K]+ 198.88810 130.6
[M+H-H2O]+ 142.92220 123.8
[M+HCOO]- 204.92314 133.3
[M+CH3COO]- 218.93879 174.5
[M+Na-2H]- 180.89961 131.7
[M]+ 159.92439 127.4
[M]- 159.92549 127.4
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