CID 64686

2,2,3-trichlorobutanal

Structural Information

Molecular Formula
C4H5Cl3O
SMILES
CC(C(C=O)(Cl)Cl)Cl
InChI
InChI=1S/C4H5Cl3O/c1-3(5)4(6,7)2-8/h2-3H,1H3
InChIKey
OXVISHZELPRKFQ-UHFFFAOYSA-N
Compound name
2,2,3-trichlorobutanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

247
Patents

173.9406 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.947876 128.4
[M+Na]+ 196.929818 137.9
[M-H]- 172.933324 127.6
[M+NH4]+ 191.974423 149.8
[M+K]+ 212.903758 133.7
[M+H-H2O]+ 156.937860 127.3
[M+HCOO]- 218.938801 135.7
[M+CH3COO]- 232.954451 178.2
[M+Na-2H]- 194.915266 133.7
[M]+ 173.94005142 130.8
[M]- 173.94114858 130.8
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