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

24
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 142.2
[M+Na]+ 278.83114 149.5
[M-H]- 254.83464 137.4
[M+NH4]+ 273.87574 157.9
[M+K]+ 294.80508 144.8
[M+H-H2O]+ 238.83918 142.5
[M+HCOO]- 300.84012 136.3
[M+CH3COO]- 314.85577 191.0
[M+Na-2H]- 276.81659 142.1
[M]+ 255.84137 139.7
[M]- 255.84247 139.7
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