CID 16742

2,3,3-trichloroacrylic acid

Structural Information

Molecular Formula
C3HCl3O2
SMILES
C(=C(Cl)Cl)(C(=O)O)Cl
InChI
InChI=1S/C3HCl3O2/c4-1(2(5)6)3(7)8/h(H,7,8)
InChIKey
WMUBNWIGNSIRDH-UHFFFAOYSA-N
Compound name
2,3,3-trichloroprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1607
Patents

173.9042 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.91148 123.5
[M+Na]+ 196.89342 132.6
[M-H]- 172.89692 121.7
[M+NH4]+ 191.93802 144.1
[M+K]+ 212.86736 128.2
[M+H-H2O]+ 156.90146 123.0
[M+HCOO]- 218.90240 130.2
[M+CH3COO]- 232.91805 174.4
[M+Na-2H]- 194.87887 126.3
[M]+ 173.90365 124.0
[M]- 173.90475 124.0
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