CID 19623

2,3,3-trichloropropenal

Structural Information

Molecular Formula
C3HCl3O
SMILES
C(=O)C(=C(Cl)Cl)Cl
InChI
InChI=1S/C3HCl3O/c4-2(1-7)3(5)6/h1H
InChIKey
ZLWJEEVJKLGSRT-UHFFFAOYSA-N
Compound name
2,3,3-trichloroprop-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

265
Patents

157.9093 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.91658 122.1
[M+Na]+ 180.89852 131.7
[M-H]- 156.90202 121.3
[M+NH4]+ 175.94312 143.9
[M+K]+ 196.87246 127.3
[M+H-H2O]+ 140.90656 121.1
[M+HCOO]- 202.90750 130.6
[M+CH3COO]- 216.92315 174.3
[M+Na-2H]- 178.88397 126.3
[M]+ 157.90875 123.4
[M]- 157.90985 123.4
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