CID 55395

Pentachloro-3-butenoic acid

Structural Information

Molecular Formula
C4HCl5O2
SMILES
C(=C(Cl)Cl)(C(C(=O)O)(Cl)Cl)Cl
InChI
InChI=1S/C4HCl5O2/c5-1(2(6)7)4(8,9)3(10)11/h(H,10,11)
InChIKey
CKGWGTNKIWPBKE-UHFFFAOYSA-N
Compound name
2,2,3,4,4-pentachlorobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

255.84192 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.84920 153.2
[M+Na]+ 278.83114 163.1
[M+NH4]+ 273.87574 159.2
[M+K]+ 294.80508 158.1
[M-H]- 254.83464 149.6
[M+Na-2H]- 276.81659 154.9
[M]+ 255.84137 154.5
[M]- 255.84247 154.5
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