CID 212618

Propionic acid, pentachloro-

Structural Information

Molecular Formula
C3HCl5O2
SMILES
C(=O)(C(C(Cl)(Cl)Cl)(Cl)Cl)O
InChI
InChI=1S/C3HCl5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
InChIKey
MTVIFDMVZHUZOV-UHFFFAOYSA-N
Compound name
2,2,3,3,3-pentachloropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

232
Patents

243.84192 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.84920 142.6
[M+Na]+ 266.83114 150.6
[M-H]- 242.83464 138.0
[M+NH4]+ 261.87574 158.9
[M+K]+ 282.80508 146.2
[M+H-H2O]+ 226.83918 142.7
[M+HCOO]- 288.84012 136.8
[M+CH3COO]- 302.85577 188.1
[M+Na-2H]- 264.81659 145.2
[M]+ 243.84137 140.5
[M]- 243.84247 140.5
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