CID 92393

3-butenoic acid, 2,2,3,4,4-pentachloro-, butyl ester

Structural Information

Molecular Formula
C8H9Cl5O2
SMILES
CCCCOC(=O)C(C(=C(Cl)Cl)Cl)(Cl)Cl
InChI
InChI=1S/C8H9Cl5O2/c1-2-3-4-15-7(14)8(12,13)5(9)6(10)11/h2-4H2,1H3
InChIKey
JZJILZTVTMMGAR-UHFFFAOYSA-N
Compound name
butyl 2,2,3,4,4-pentachlorobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

311.9045 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.91178 159.9
[M+Na]+ 334.89372 166.4
[M-H]- 310.89722 155.9
[M+NH4]+ 329.93832 174.5
[M+K]+ 350.86766 161.4
[M+H-H2O]+ 294.90176 159.2
[M+HCOO]- 356.90270 154.2
[M+CH3COO]- 370.91835 202.9
[M+Na-2H]- 332.87917 158.3
[M]+ 311.90395 160.5
[M]- 311.90505 160.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe